MiMeDB: Showing metabocard for Tricosylic acid (MMDBc0057183)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:26:58 UTC

Update Date

2022-12-15 22:52:23 UTC

Metabolite ID

MMDBc0057183

Metabolite Identification

Common Name

Tricosylic acid

Description

Tricosanoic acid, also known as N-tricosanoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Tricosanoic acid.

Structure

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

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1674   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.0265   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.3949   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.0176   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.0016    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.9591   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.5783    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.4056    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.5538    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.6698    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374    0.8070   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.5062   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057   -0.7164   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -1.9353   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -3.4385    0.6875 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END


  Mrv1652309272007452D          

 25 24  0  0  0  0            999 V2000
10000.220510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.935610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.650510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.367910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.081610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.797310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.513110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.226710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.942410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.658210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.371910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.087610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.801310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.517110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.232810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.790610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.360810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.645710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.930710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.215910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.785810001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057183

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

> <INCHI_KEY>
XEZVDURJDFGERA-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.6101

> <EXACT_MASS>
354.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39661022701987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosanoic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
9.368563432666669

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1674   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.0265   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.3949   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.0176   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.0016    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.9591   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.5783    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.4056    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.5538    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.6698    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374    0.8070   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.5062   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057   -0.7164   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -1.9353   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -3.4385    0.6875 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.0788670.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.4138669.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.7488670.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.0878669.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.4198670.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.7558669.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.0918670.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8676.4238669.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.7598670.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8679.0958669.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8680.4288670.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.7638669.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.0968670.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8684.4328669.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8685.7688670.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.7448669.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.4098670.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.0758669.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.7408670.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.4058669.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8659.0718670.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.7368669.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.4028670.012   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8655.0678669.244   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8656.4028671.554   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0001160
HETATM    1  C1  UNL     1       8.468  -3.127   0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.498  -1.957   0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.220  -0.688   0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.325   0.526   0.573  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.253   0.301   1.590  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.302   1.469   1.707  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.595   1.755   0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.787   0.597  -0.079  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.708   0.173   0.882  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.719   1.254   1.167  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.027   1.722  -0.073  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.271   0.648  -0.775  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.443   1.065  -2.018  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.451   2.125  -1.728  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.498   1.690  -0.738  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.280   0.492  -1.208  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.301   0.125  -0.158  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.116  -1.075  -0.579  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.133  -1.433   0.478  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.111  -0.326   0.758  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.892   0.052  -0.486  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.668  -1.133  -1.023  1.00  0.00           C  
HETATM   23  C23 UNL     1      -9.626  -1.607   0.013  1.00  0.00           C  
HETATM   24  O1  UNL     1     -10.506  -0.851   0.513  1.00  0.00           O  
HETATM   25  O2  UNL     1      -9.602  -2.932   0.497  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.728  -3.311  -0.931  1.00  0.00           H  
HETATM   27  H2  UNL     1       9.382  -2.861   0.688  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.011  -4.072   0.509  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.706  -2.234   0.886  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.014  -1.849  -0.814  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.717  -0.872   1.507  1.00  0.00           H  
HETATM   32  H7  UNL     1       9.053  -0.564  -0.201  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.960   0.824  -0.413  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.998   1.371   0.902  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.731   0.169   2.593  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.648  -0.593   1.405  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.536   1.181   2.453  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.824   2.347   2.115  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.286   2.046  -0.405  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.918   2.615   0.582  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.458  -0.288  -0.224  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.368   0.889  -1.063  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.167  -0.209   1.825  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.180  -0.695   0.444  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.928   0.794   1.832  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.141   2.073   1.773  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.309   2.559   0.152  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.765   2.191  -0.781  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.386   0.117  -0.051  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.016  -0.140  -1.096  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.313   1.519  -2.710  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.907   0.167  -2.487  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.951   3.026  -1.330  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.951   2.395  -2.688  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.173   2.582  -0.590  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.058   1.483   0.254  1.00  0.00           H  
HETATM   57  H32 UNL     1      -3.751   0.753  -2.171  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.549  -0.325  -1.371  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.988   1.018  -0.079  1.00  0.00           H  
HETATM   60  H35 UNL     1      -3.823  -0.002   0.812  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.539  -0.940  -1.583  1.00  0.00           H  
HETATM   62  H37 UNL     1      -4.418  -1.959  -0.633  1.00  0.00           H  
HETATM   63  H38 UNL     1      -5.539  -1.578   1.427  1.00  0.00           H  
HETATM   64  H39 UNL     1      -6.613  -2.406   0.291  1.00  0.00           H  
HETATM   65  H40 UNL     1      -6.563   0.554   1.102  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.790  -0.670   1.548  1.00  0.00           H  
HETATM   67  H42 UNL     1      -8.637   0.807  -0.160  1.00  0.00           H  
HETATM   68  H43 UNL     1      -7.249   0.506  -1.244  1.00  0.00           H  
HETATM   69  H44 UNL     1      -9.306  -0.716  -1.852  1.00  0.00           H  
HETATM   70  H45 UNL     1      -8.062  -1.935  -1.438  1.00  0.00           H  
HETATM   71  H46 UNL     1     -10.447  -3.438   0.688  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   24   25
CONECT   25   71
END

HMDB0001160
     RDKit          3D
Tricosanoic acid
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.4682   -3.1265    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9572    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -0.6885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.5258    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.3010    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.4688    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.7549    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.5970   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1730    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.7224   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6484   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0648   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1248   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.6905   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.4916   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    0.1255   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.0750   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.4333    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.3259    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    0.0520   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679   -1.1329   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6265   -1.6066    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -0.8506    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -2.9320    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -3.3111   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -2.8605    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107   -4.0719    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.2344    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -1.8494   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8718    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -0.5644   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    0.8238   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.3710    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.1695    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.5934    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1809    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.3472    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.0457   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.6150    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.2876   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8888   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2089    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6946    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.7941    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.0731    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.5592    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.1913   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1171   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1400   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.5185   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1732    2.5818   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.4832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.7530   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3254   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5391   -0.9401   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4466   -3.4385    0.6875 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
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  6  7  1  0
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 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
M  END

Synonyms

Value	Source
N-Tricosanoic acid	ChEBI
N-Tricosanoate	Generator
Tricosanoate	Generator
22FA	HMDB
F23	HMDB
Tricosanoic acid, aluminum salt	MeSH, HMDB
Tricosanoic acid, calcium salt	MeSH, HMDB
Tricosanoic acid, lead salt	MeSH, HMDB
Tricosylate	Generator, HMDB
Tricosanoic acid	MeSH
23FA	PhytoBank
Tricosylic acid	PhytoBank
FA(23:0)	PhytoBank

Molecular Formula

C₂₃H₄₆O₂

Average Mass

354.6101

Monoisotopic Mass

354.349780716

IUPAC Name

tricosanoic acid

Traditional Name

tricosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

InChI Key

XEZVDURJDFGERA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:42394 )
straight-chain saturated fatty acid (CHEBI:42394 )
Straight chain fatty acids (LMFA01010023 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.39	ALOGPS
logP	9.37	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	109.29 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

Metabolic Reactions

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

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

External Links

HMDB ID

HMDB0001160

DrugBank ID

DB03500

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002894

KNApSAcK ID

C00053866

Chemspider ID

16170

KEGG Compound ID

Not Available

BioCyc ID

CPD-7834

BiGG ID

Not Available

Wikipedia Link

Tricosylic acid

METLIN ID

4211

PubChem Compound

17085

PDB ID

Not Available

ChEBI ID

42394

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Tricosylic acid (MMDBc0057183)

MOL for #<Metabolite:0x00007f9230008948>

3D MOL for #<Metabolite:0x00007f9230008948>

3D SDF for #<Metabolite:0x00007f9230008948>

3D-SDF for #<Metabolite:0x00007f9230008948>

PDB for #<Metabolite:0x00007f9230008948>

3D PDB for #<Metabolite:0x00007f9230008948>

SMILES for #<Metabolite:0x00007f9230008948>

INCHI for #<Metabolite:0x00007f9230008948>

Structure for #<Metabolite:0x00007f9230008948>

3D Structure for #<Metabolite:0x00007f9230008948>