MiMeDB: Showing metabocard for Cholyltyrosine (MMDBc0057222)

Microbial

Human

Co-metabolite

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:33:01 UTC

Update Date

2024-04-30 20:56:31 UTC

Metabolite ID

MMDBc0057222

Metabolite Identification

Common Name

Cholyltyrosine

Description

Cholyltyrosine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Cholyltyrosine consists of the bile acid cholic acid conjugated to the amino acid Tyrosine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070 ). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Cholyltyrosine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176 ) or microbially conjugated bile acids (MCBAs) (PMID: 34127070 ). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176 ). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176 ). Cholyltyrosine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176 ). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070 ). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308302118572D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
M  END

HMDB0242377
     RDKit          3D
Cholyltyrosine
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.1561   -1.0484   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -0.8455   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.3867   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.4327   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.8468   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.3275   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.6752   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -1.1162   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -1.4201    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -0.9397    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   -1.7602    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -1.3319    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.0456    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631    0.3909    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.7891    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    0.3468    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -1.6378   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -2.5158   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   -1.1682   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.3052   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.2336    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.2943    1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.0969    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.8283    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.2536    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.5352    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -0.2101    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686    0.7848    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427    0.5224    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329   -0.5153    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -0.6659    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8562    0.0333   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    0.0400   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    0.8938   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    2.3393   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.6075   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    1.6005   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.9267   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.6986   -2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    0.9769   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.1832   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.7867   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.1934   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -1.5983   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -1.9476   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.3237    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.5640   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -1.4558   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.3953   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -2.6850   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    0.0023   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -2.4594    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -0.8090    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   -2.7947    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3963   -1.9972    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    0.8215    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    1.7903    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9929    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099   -1.7146   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.0843   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2299    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.4591    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.9053    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.5632    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.1558    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    1.7434    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.0074    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.8172    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -1.2244    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    0.0068    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.7971    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1707    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2555    1.4400    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742   -1.4729    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079    0.0230   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.0592   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.6569   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    0.4464   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -1.0134   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    2.3979   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0334   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    2.6885   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.3865   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.5633   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.7026   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0961   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    2.5997   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.9964   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.5666   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.9953    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 16 10  1  0
 40 20  1  0
 40 23  1  0
 36 24  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END


  Mrv1652308302118572D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057222

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)

> <INCHI_KEY>
UTTBUMIEHWNKLK-UHFFFAOYSA-N

> <FORMULA>
C33H49NO7

> <MOLECULAR_WEIGHT>
571.755

> <EXACT_MASS>
571.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08491581380174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2987365053333315

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50464303025617

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6908805748590705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1320504288672083

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
154.68659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242377
     RDKit          3D
Cholyltyrosine
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.1561   -1.0484   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -0.8455   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.3867   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.4327   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.8468   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.3275   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.6752   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -1.1162   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -1.4201    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -0.9397    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   -1.7602    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -1.3319    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.0456    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631    0.3909    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.7891    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    0.3468    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -1.6378   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -2.5158   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   -1.1682   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.3052   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.2336    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.2943    1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.0969    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.8283    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.2536    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.5352    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -0.2101    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686    0.7848    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427    0.5224    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329   -0.5153    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -0.6659    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8562    0.0333   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    0.0400   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    0.8938   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    2.3393   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.6075   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    1.6005   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.9267   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.6986   -2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    0.9769   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.1832   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.7867   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.1934   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -1.5983   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -1.9476   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.3237    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.5640   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -1.4558   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.3953   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -2.6850   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    0.0023   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -2.4594    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -0.8090    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   -2.7947    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3963   -1.9972    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    0.8215    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    1.7903    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9929    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099   -1.7146   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.0843   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2299    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.4591    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.9053    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.5632    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.1558    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    1.7434    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.0074    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.8172    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -1.2244    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    0.0068    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.7971    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1707    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2555    1.4400    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742   -1.4729    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079    0.0230   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.0592   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.6569   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    0.4464   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -1.0134   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    2.3979   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0334   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    2.6885   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.3865   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.5633   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.7026   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0961   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    2.5997   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.9964   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.5666   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.9953    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 16 10  1  0
 40 20  1  0
 40 23  1  0
 36 24  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0242377
HETATM    1  C1  UNL     1       0.156  -1.048  -2.484  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.450  -0.846  -1.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.877  -0.387  -0.798  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.868  -1.433  -1.338  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.235  -0.847  -1.051  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.366   0.327  -0.677  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.379  -1.675  -1.213  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.683  -1.116  -0.943  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.920  -1.420   0.549  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.214  -0.940   1.034  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.316  -1.760   1.027  1.00  0.00           C  
HETATM   12  C10 UNL     1      10.549  -1.332   1.480  1.00  0.00           C  
HETATM   13  C11 UNL     1      10.711  -0.046   1.961  1.00  0.00           C  
HETATM   14  O2  UNL     1      11.963   0.391   2.422  1.00  0.00           O  
HETATM   15  C12 UNL     1       9.599   0.789   1.970  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.374   0.347   1.514  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.755  -1.638  -1.781  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.518  -2.516  -2.639  1.00  0.00           O  
HETATM   19  O4  UNL     1       9.043  -1.168  -1.638  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.586  -0.305  -0.167  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.026  -0.234   1.272  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.250   0.294   1.998  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.046   1.097   0.971  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.492   0.828   0.969  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.979  -0.254   1.896  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.639  -1.535   1.515  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.483  -0.210   2.006  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.169   0.785   1.140  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.643   0.522   1.217  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.133  -0.515   0.272  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.491  -0.666   0.397  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.856   0.033  -1.136  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.363   0.040  -1.271  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.655   0.894  -0.247  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.887   2.339  -0.698  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.173   0.608  -0.354  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.517   1.600  -1.290  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.150   0.927  -1.549  1.00  0.00           C  
HETATM   39  O7  UNL     1      -1.641   1.699  -2.623  1.00  0.00           O  
HETATM   40  C32 UNL     1      -1.287   0.977  -0.347  1.00  0.00           C  
HETATM   41  C33 UNL     1      -0.391   2.183  -0.520  1.00  0.00           C  
HETATM   42  H1  UNL     1       0.921  -1.787  -2.896  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.247  -0.193  -3.128  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.789  -1.598  -2.595  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.531  -1.948  -0.681  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.166  -0.324   0.273  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.138   0.564  -1.250  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.852  -1.456  -2.457  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.762  -2.395  -0.848  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.325  -2.685  -1.524  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.578   0.002  -0.969  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.700  -2.459   0.781  1.00  0.00           H  
HETATM   53  H12 UNL     1       6.122  -0.809   1.062  1.00  0.00           H  
HETATM   54  H13 UNL     1       9.207  -2.795   0.645  1.00  0.00           H  
HETATM   55  H14 UNL     1      11.396  -1.997   1.464  1.00  0.00           H  
HETATM   56  H15 UNL     1      12.594   0.822   1.731  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.730   1.790   2.345  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.487   0.993   1.513  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.810  -1.715  -2.002  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.414  -1.084  -0.079  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.272  -1.230   1.621  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.805   0.459   1.374  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.865   0.905   2.839  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.754  -0.563   2.414  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.893   2.156   1.309  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.049   1.743   1.363  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.604  -0.007   2.926  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.967  -1.817   0.656  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.948  -1.224   1.810  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.834   0.007   3.061  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.051   1.797   1.634  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.862   0.171   2.266  1.00  0.00           H  
HETATM   73  H32 UNL     1      -8.255   1.440   1.091  1.00  0.00           H  
HETATM   74  H33 UNL     1      -7.574  -1.473   0.333  1.00  0.00           H  
HETATM   75  H34 UNL     1     -10.008   0.023  -0.091  1.00  0.00           H  
HETATM   76  H35 UNL     1      -8.268   1.059  -1.237  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.247  -0.657  -1.902  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.106   0.446  -2.272  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.026  -1.013  -1.254  1.00  0.00           H  
HETATM   80  H39 UNL     1      -5.864   2.398  -1.812  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.195   3.033  -0.199  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.916   2.688  -0.424  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.027  -0.387  -0.783  1.00  0.00           H  
HETATM   84  H43 UNL     1      -3.261   2.563  -0.799  1.00  0.00           H  
HETATM   85  H44 UNL     1      -4.000   1.703  -2.261  1.00  0.00           H  
HETATM   86  H45 UNL     1      -2.431  -0.096  -1.866  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.025   2.600  -2.658  1.00  0.00           H  
HETATM   88  H47 UNL     1       0.624   1.996  -0.060  1.00  0.00           H  
HETATM   89  H48 UNL     1      -0.331   2.567  -1.532  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.823   2.995   0.106  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   20   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7    8   50
CONECT    8    9   17   51
CONECT    9   10   52   53
CONECT   10   11   11   16
CONECT   11   12   54
CONECT   12   13   13   55
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   16   57
CONECT   16   58
CONECT   17   18   18   19
CONECT   19   59
CONECT   20   21   40   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   40   65
CONECT   24   25   36   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   69   70
CONECT   28   29   34   71
CONECT   29   30   72   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   37   83
CONECT   37   38   84   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41
CONECT   41   88   89   90
END

HMDB0242377
     RDKit          3D
Cholyltyrosine
 90 94  0  0  0  0  0  0  0  0999 V2000
    0.1561   -1.0484   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -0.8455   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.3867   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.4327   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.8468   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.3275   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.6752   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -1.1162   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -1.4201    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -0.9397    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   -1.7602    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -1.3319    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.0456    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631    0.3909    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.7891    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    0.3468    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -1.6378   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -2.5158   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   -1.1682   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.3052   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.2336    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.2943    1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.0969    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.8283    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.2536    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.5352    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -0.2101    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686    0.7848    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427    0.5224    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329   -0.5153    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -0.6659    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8562    0.0333   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    0.0400   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    0.8938   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    2.3393   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.6075   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    1.6005   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.9267   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.6986   -2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    0.9769   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.1832   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.7867   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.1934   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -1.5983   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -1.9476   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.3237    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.5640   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -1.4558   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.3953   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -2.6850   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    0.0023   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -2.4594    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -0.8090    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   -2.7947    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3963   -1.9972    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    0.8215    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    1.7903    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9929    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099   -1.7146   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.0843   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2299    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.4591    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.9053    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.5632    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.1558    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    1.7434    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.0074    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.8172    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -1.2244    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    0.0068    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.7971    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1707    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2555    1.4400    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742   -1.4729    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079    0.0230   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.0592   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.6569   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    0.4464   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -1.0134   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    2.3979   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0334   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    2.6885   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.3865   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.5633   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.7026   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0961   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    2.5997   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.9964   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.5666   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.9953    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 16 10  1  0
 40 20  1  0
 40 23  1  0
 36 24  1  0
 34 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

Synonyms

Value	Source
Cholyltyrosine	HMDB
Tyr-Cho	HMDB
Tyr-CA	HMDB
Tyrosocholic acid	HMDB
Tyrosocholate	HMDB

Molecular Formula

C₃₃H₄₉NO₇

Average Mass

571.755

Monoisotopic Mass

571.350902922

IUPAC Name

3-(4-hydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)

InChI Key

UTTBUMIEHWNKLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Tyrosine or derivatives
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.69 m³·mol⁻¹	ChemAxon
Polarizability	64.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0100090000-1797a7fd711cdb82dafe	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0903080000-7d3ddeed08f2b485a632	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05p5-7901010000-91532ac71f7f2c35317a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-0fe8517d8a001d428ff9	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0300190000-1672ab3369634fecf2b9	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06di-6301920000-f898c3260f905321f1c5	2021-10-12	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	319.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	132.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	595.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	567.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	617.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	157.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2999.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	252.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	300.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	462.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	230.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	167.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	224.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	105.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	264.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	343.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	434.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1707.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1049.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Cholyltyrosine_TMS_1	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2022.66
Gas Chromatography	Cholyltyrosine_TMS_2	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1646.27
Gas Chromatography	Cholyltyrosine_TMS_3	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2644.7
Gas Chromatography	Cholyltyrosine_TMS_4	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1381.87
Gas Chromatography	Cholyltyrosine_TMS_5	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2699.6
Gas Chromatography	Cholyltyrosine_TMS_6	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1598.71
Gas Chromatography	Cholyltyrosine_TMS_7	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	443.682
Gas Chromatography	Cholyltyrosine_TMS_8	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2541.58
Gas Chromatography	Cholyltyrosine_TMS_9	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1707.42
Gas Chromatography	Cholyltyrosine_TMS_10	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1782.75
Gas Chromatography	Cholyltyrosine_TMS_11	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1756.64
Gas Chromatography	Cholyltyrosine_TMS_12	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2941.26
Gas Chromatography	Cholyltyrosine_TMS_13	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3042.94
Gas Chromatography	Cholyltyrosine_TMS_14	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2568.73
Gas Chromatography	Cholyltyrosine_TMS_15	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2205.34
Gas Chromatography	Cholyltyrosine_TMS_16	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	393.122
Gas Chromatography	Cholyltyrosine_TMS_17	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2782.7
Gas Chromatography	Cholyltyrosine_TMS_18	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1796.65
Gas Chromatography	Cholyltyrosine_TMS_19	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1656.22
Gas Chromatography	Cholyltyrosine_TMS_20	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2737.9
Gas Chromatography	Cholyltyrosine_TMS_21	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2289.08
Gas Chromatography	Cholyltyrosine_TMS_22	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1262.73
Gas Chromatography	Cholyltyrosine_TMS_23	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2222.45
Gas Chromatography	Cholyltyrosine_TMS_24	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1189.19
Gas Chromatography	Cholyltyrosine_TMS_25	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1960.07
Gas Chromatography	Cholyltyrosine_TMS_26	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	477.082
Gas Chromatography	Cholyltyrosine_TMS_27	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2189.62
Gas Chromatography	Cholyltyrosine_TMS_28	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1738.52
Gas Chromatography	Cholyltyrosine_TMS_29	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	803.555
Gas Chromatography	Cholyltyrosine_TMS_30	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3505.21
Gas Chromatography	Cholyltyrosine_TMS_31	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1338.32
Gas Chromatography	Cholyltyrosine_TMS_32	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1893.88
Gas Chromatography	Cholyltyrosine_TMS_33	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2529.25
Gas Chromatography	Cholyltyrosine_TMS_34	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	729.368
Gas Chromatography	Cholyltyrosine_TMS_35	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	269.088
Gas Chromatography	Cholyltyrosine_TMS_36	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	3617.53
Gas Chromatography	Cholyltyrosine_TMS_37	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	980.559
Gas Chromatography	Cholyltyrosine_TMS_38	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2348.98
Gas Chromatography	Cholyltyrosine_TMS_39	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2365.34
Gas Chromatography	Cholyltyrosine_TMS_40	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2048.47
Gas Chromatography	Cholyltyrosine_TMS_41	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	435.43
Gas Chromatography	Cholyltyrosine_TMS_42	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1071.09
Gas Chromatography	Cholyltyrosine_TMS_43	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2053.42
Gas Chromatography	Cholyltyrosine_TMS_44	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1710.71
Gas Chromatography	Cholyltyrosine_TMS_45	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1897.6
Gas Chromatography	Cholyltyrosine_TMS_46	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1836.33
Gas Chromatography	Cholyltyrosine_TMS_47	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1979.49
Gas Chromatography	Cholyltyrosine_TMS_48	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1740.11
Gas Chromatography	Cholyltyrosine_TMS_49	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	2031.91
Gas Chromatography	Cholyltyrosine_TMS_50	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	2288.31
Gas Chromatography	Cholyltyrosine_TMS_51	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3784.57
Gas Chromatography	Cholyltyrosine_TMS_52	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1370.89
Gas Chromatography	Cholyltyrosine_TMS_53	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard non polar	2025-10-24	1716.47
Gas Chromatography	Cholyltyrosine_TMS_54	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3563.46
Gas Chromatography	Cholyltyrosine_TMS_55	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	3311.91
Gas Chromatography	Cholyltyrosine_TMS_56	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard non polar	2025-10-24	1977.01
Gas Chromatography	Cholyltyrosine_TMS_1	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1587.77
Gas Chromatography	Cholyltyrosine_TMS_2	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2116.58
Gas Chromatography	Cholyltyrosine_TMS_3	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1537.87
Gas Chromatography	Cholyltyrosine_TMS_4	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	956.674
Gas Chromatography	Cholyltyrosine_TMS_5	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1700.35
Gas Chromatography	Cholyltyrosine_TMS_6	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2387.13
Gas Chromatography	Cholyltyrosine_TMS_7	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2796.11
Gas Chromatography	Cholyltyrosine_TMS_8	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	-287.076
Gas Chromatography	Cholyltyrosine_TMS_9	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1454.02
Gas Chromatography	Cholyltyrosine_TMS_10	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2057.73
Gas Chromatography	Cholyltyrosine_TMS_11	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2195.27
Gas Chromatography	Cholyltyrosine_TMS_12	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1911.58
Gas Chromatography	Cholyltyrosine_TMS_13	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1576.01
Gas Chromatography	Cholyltyrosine_TMS_14	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1895.82
Gas Chromatography	Cholyltyrosine_TMS_15	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1824.07
Gas Chromatography	Cholyltyrosine_TMS_16	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2715.06
Gas Chromatography	Cholyltyrosine_TMS_17	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2531.69
Gas Chromatography	Cholyltyrosine_TMS_18	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1118.55
Gas Chromatography	Cholyltyrosine_TMS_19	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2906.26
Gas Chromatography	Cholyltyrosine_TMS_20	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2364.63
Gas Chromatography	Cholyltyrosine_TMS_21	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1962.03
Gas Chromatography	Cholyltyrosine_TMS_22	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	807.985
Gas Chromatography	Cholyltyrosine_TMS_23	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1647.49
Gas Chromatography	Cholyltyrosine_TMS_24	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1814.7
Gas Chromatography	Cholyltyrosine_TMS_25	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2601.32
Gas Chromatography	Cholyltyrosine_TMS_26	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1813.31
Gas Chromatography	Cholyltyrosine_TMS_27	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1844.7
Gas Chromatography	Cholyltyrosine_TMS_28	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	4073.29
Gas Chromatography	Cholyltyrosine_TMS_29	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2135.38
Gas Chromatography	Cholyltyrosine_TMS_30	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1569.91
Gas Chromatography	Cholyltyrosine_TMS_31	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1874.17
Gas Chromatography	Cholyltyrosine_TMS_32	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2068.55
Gas Chromatography	Cholyltyrosine_TMS_33	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3564.1
Gas Chromatography	Cholyltyrosine_TMS_34	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2073.2
Gas Chromatography	Cholyltyrosine_TMS_35	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1177.25
Gas Chromatography	Cholyltyrosine_TMS_36	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	171.701
Gas Chromatography	Cholyltyrosine_TMS_37	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1011.47
Gas Chromatography	Cholyltyrosine_TMS_38	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3049.89
Gas Chromatography	Cholyltyrosine_TMS_39	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2465.12
Gas Chromatography	Cholyltyrosine_TMS_40	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	869.679
Gas Chromatography	Cholyltyrosine_TMS_41	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1725.56
Gas Chromatography	Cholyltyrosine_TMS_42	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2258.62
Gas Chromatography	Cholyltyrosine_TMS_43	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3108.41
Gas Chromatography	Cholyltyrosine_TMS_44	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2806.75
Gas Chromatography	Cholyltyrosine_TMS_45	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2628.16
Gas Chromatography	Cholyltyrosine_TMS_46	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2043.03
Gas Chromatography	Cholyltyrosine_TMS_47	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2914.25
Gas Chromatography	Cholyltyrosine_TMS_48	CC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	1298.7
Gas Chromatography	Cholyltyrosine_TMS_49	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	1704.56
Gas Chromatography	Cholyltyrosine_TMS_50	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2122.94
Gas Chromatography	Cholyltyrosine_TMS_51	CC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2200.41
Gas Chromatography	Cholyltyrosine_TMS_52	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	3509.83
Gas Chromatography	Cholyltyrosine_TMS_53	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	standard polar	2025-10-24	2043.32
Gas Chromatography	Cholyltyrosine_TMS_54	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	442.173
Gas Chromatography	Cholyltyrosine_TMS_55	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2183.68
Gas Chromatography	Cholyltyrosine_TMS_56	CC(CCC(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	standard polar	2025-10-24	2819.43

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	3	Human feces; Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0242377

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85705844

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Cholyltyrosine (MMDBc0057222)

MOL for #<Metabolite:0x00007f9a7aa8f248>

3D MOL for #<Metabolite:0x00007f9a7aa8f248>

3D SDF for #<Metabolite:0x00007f9a7aa8f248>

3D-SDF for #<Metabolite:0x00007f9a7aa8f248>

PDB for #<Metabolite:0x00007f9a7aa8f248>

3D PDB for #<Metabolite:0x00007f9a7aa8f248>

SMILES for #<Metabolite:0x00007f9a7aa8f248>

INCHI for #<Metabolite:0x00007f9a7aa8f248>

Structure for #<Metabolite:0x00007f9a7aa8f248>

3D Structure for #<Metabolite:0x00007f9a7aa8f248>