Showing metabocard for (3R)-3-hydroxybutanoyl-CoA (MMDBc0054065)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:49:50 UTC
Update Date2024-04-20 06:08:39 UTC
Metabolite IDMMDBc0054065
Metabolite Identification
Common Name(3R)-3-hydroxybutanoyl-CoA
Description3-Hydroxybutyryl-CoA is a substrate for Enoyl-CoA hydratase (mitochondrial), Trifunctional enzyme alpha subunit (mitochondrial) and Peroxisomal bifunctional enzyme.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c5253cd8>


  Mrv1652306252022302D          

 54 56  0  0  1  0            999 V2000
   24.5695   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9021   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2346   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4896   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7994   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8237   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00005645c5253cd8>

HMDB0001166
     RDKit          3D
3-Hydroxybutyryl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   10.5876   -3.4468    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387   -2.0371    1.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5753   -2.3368   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -1.1462    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    0.2575    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180    0.8651    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928    1.2429    0.3502 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896    0.5547   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.1976   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250    1.4605   -2.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.4102   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.3000   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.6436   -2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    2.6365   -3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.2471   -1.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    1.1043   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    0.0436   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.0275   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6813   -0.1936    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.0767   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.3040   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.1716   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.9143    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.9184    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.6458    2.7037 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2523    2.2767    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8514   -1.8242    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4402   -0.8859    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9290   -2.6803   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895   -3.7623   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0184   -3.9962   -1.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0952   -4.5871   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -4.3835    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -3.3411   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   -2.4873   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.6466   -0.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7970    1.8715    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8113   -1.6152    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193   -0.3740   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    1.2388   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070   -0.4716   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724   -0.2674   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.3626   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    3.2058   -3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    3.3653   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    3.6926   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    1.9598   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    3.0882   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.8398    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.5638    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 72  1  1
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  1
 53 95  1  0
 54 96  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c5253cd8>


  Mrv1652306252022302D          

 54 56  0  0  1  0            999 V2000
   24.5695   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9021   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2346   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4896   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7994   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8237   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093   -6.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804   -6.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -3.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7252   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -2.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7087   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4500   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1796   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8296   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3541   -1.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6817   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102   -0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6818   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1106   -1.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2811   -5.8522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7101   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1390   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4244   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054065

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-WZZMXTMRSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.62

> <EXACT_MASS>
853.151989708

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.22945135181149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-6.04527939814796

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.0284

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxybutanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c5253cd8>

HMDB0001166
     RDKit          3D
3-Hydroxybutyryl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   10.5876   -3.4468    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387   -2.0371    1.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5753   -2.3368   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -1.1462    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    0.2575    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180    0.8651    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928    1.2429    0.3502 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896    0.5547   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.1976   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250    1.4605   -2.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.4102   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.3000   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.6436   -2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    2.6365   -3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.2471   -1.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    1.1043   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    0.0436   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.0275   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6813   -0.1936    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.0767   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.3040   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.1716   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.9143    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.9184    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.6458    2.7037 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2523    2.2767    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    2.4065    2.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    0.0027    2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.3205    3.0399 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8514   -1.8242    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.4261    4.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.1462    1.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.8859    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -0.3735    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0267   -1.3893   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -0.7388   -1.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1750   -1.3929   -1.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1364   -0.9076   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2152   -1.7026   -2.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9290   -2.6803   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895   -3.7623   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0184   -3.9962   -1.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0952   -4.5871   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -4.3835    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -3.3411   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   -2.4873   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.6466   -0.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5502    1.5548   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    0.6235    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7970    1.8715    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3721    2.2610    2.3135 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2717    2.5635    3.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4382    3.5885    2.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3096    0.9889    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   -4.1900    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5215   -3.3832    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -3.5665    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3954   -1.6978    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -2.4604    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -1.2642    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -1.6152    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193   -0.3740   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    1.2388   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070   -0.4716   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724   -0.2674   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.3626   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    3.2058   -3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    3.3653   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    3.6926   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    1.9598   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    3.0882   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.8398    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.5638    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    2.3029   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    3.2408   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    2.2730   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.0347   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.3980   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.0515   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    0.9455    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.0860    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.5085    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.2663    4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.1839    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.7645    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    0.0413   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -0.7057   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0928   -0.0167   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1414   -4.3254   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8735   -3.8643   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619   -5.1251    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    0.8562   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033    1.3696   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754    0.1574    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    3.9039    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    0.6206    3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  1
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  1
 53 95  1  0
 54 96  1  0
M  END
Download

PDB for #<Metabolite:0x00005645c5253cd8>

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0      45.863  -3.381   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      44.617  -2.476   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.387  -4.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.371  -3.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.847  -4.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      46.292  -6.091   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      33.271 -10.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.658 -11.694   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      31.937 -11.694   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.604 -10.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.270 -11.694   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.990  -8.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.604  -9.384   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      31.990  -7.074   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      29.323  -7.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.657  -6.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.324  -4.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.220  -2.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.990  -3.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.760  -2.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.657  -4.764   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.323  -3.994   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.658  -3.994   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.738  -3.994   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      40.817  -3.994   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.198  -2.454   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.198  -5.534   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      39.277  -2.454   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      39.277  -5.534   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      36.198  -3.994   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      39.277  -3.994   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      41.907  -2.905   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.942  -6.091   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      41.402  -7.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      44.482  -7.631   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      42.942  -7.631   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      42.942  -9.171   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      47.328  -2.905   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      48.472  -3.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.954  -1.498   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.806  -3.165   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      48.472  -5.475   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      49.486  -1.659   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      51.140  -3.935   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.806  -6.245   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      51.140  -5.475   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      52.473  -3.165   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      35.991 -10.924   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      37.325 -13.234   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      37.325 -11.694   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.659 -10.924   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.326 -10.924   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.992 -11.694   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      39.992 -13.234   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END
Download

3D PDB for #<Metabolite:0x00005645c5253cd8>

COMPND    HMDB0001166
HETATM    1  C1  UNL     1      10.588  -3.447   1.683  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.439  -2.037   1.003  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.575  -2.337  -0.068  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.811  -1.146   2.016  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.614   0.258   1.704  1.00  0.00           C  
HETATM    6  O2  UNL     1       9.018   0.865   2.692  1.00  0.00           O  
HETATM    7  S1  UNL     1       9.993   1.243   0.350  1.00  0.00           S  
HETATM    8  C5  UNL     1      10.190   0.555  -1.236  1.00  0.00           C  
HETATM    9  C6  UNL     1       8.851   0.198  -1.910  1.00  0.00           C  
HETATM   10  N1  UNL     1       8.125   1.460  -2.055  1.00  0.00           N  
HETATM   11  C7  UNL     1       6.817   1.410  -2.674  1.00  0.00           C  
HETATM   12  O3  UNL     1       6.405   0.300  -3.036  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.087   2.644  -2.825  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.636   2.637  -3.011  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.773   2.247  -1.967  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.541   1.104  -1.230  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.177   0.044  -1.409  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.502   1.027  -0.141  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.681  -0.194   0.557  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.102   1.077  -0.652  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.711   2.304  -1.402  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.912  -0.172  -1.517  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.136   0.914   0.503  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.283   1.918   1.457  1.00  0.00           O  
HETATM   25  P1  UNL     1      -0.832   1.646   2.704  1.00  0.00           P  
HETATM   26  O7  UNL     1      -0.252   2.277   3.961  1.00  0.00           O  
HETATM   27  O8  UNL     1      -2.309   2.406   2.387  1.00  0.00           O  
HETATM   28  O9  UNL     1      -1.087   0.003   2.871  1.00  0.00           O  
HETATM   29  P2  UNL     1      -2.734  -0.321   3.040  1.00  0.00           P  
HETATM   30  O10 UNL     1      -2.851  -1.824   3.297  1.00  0.00           O  
HETATM   31  O11 UNL     1      -3.346   0.426   4.443  1.00  0.00           O  
HETATM   32  O12 UNL     1      -3.644   0.146   1.718  1.00  0.00           O  
HETATM   33  C16 UNL     1      -4.440  -0.886   1.221  1.00  0.00           C  
HETATM   34  C17 UNL     1      -5.208  -0.373   0.045  1.00  0.00           C  
HETATM   35  O13 UNL     1      -6.027  -1.389  -0.495  1.00  0.00           O  
HETATM   36  C18 UNL     1      -6.883  -0.739  -1.374  1.00  0.00           C  
HETATM   37  N3  UNL     1      -8.175  -1.393  -1.496  1.00  0.00           N  
HETATM   38  C19 UNL     1      -9.136  -0.908  -2.296  1.00  0.00           C  
HETATM   39  N4  UNL     1     -10.215  -1.703  -2.217  1.00  0.00           N  
HETATM   40  C20 UNL     1      -9.929  -2.680  -1.372  1.00  0.00           C  
HETATM   41  C21 UNL     1     -10.689  -3.762  -0.936  1.00  0.00           C  
HETATM   42  N5  UNL     1     -12.018  -3.996  -1.382  1.00  0.00           N  
HETATM   43  N6  UNL     1     -10.095  -4.587  -0.059  1.00  0.00           N  
HETATM   44  C22 UNL     1      -8.829  -4.383   0.380  1.00  0.00           C  
HETATM   45  N7  UNL     1      -8.082  -3.341  -0.033  1.00  0.00           N  
HETATM   46  C23 UNL     1      -8.643  -2.487  -0.916  1.00  0.00           C  
HETATM   47  C24 UNL     1      -7.120   0.647  -0.836  1.00  0.00           C  
HETATM   48  O14 UNL     1      -6.550   1.555  -1.730  1.00  0.00           O  
HETATM   49  C25 UNL     1      -6.274   0.624   0.446  1.00  0.00           C  
HETATM   50  O15 UNL     1      -5.797   1.871   0.757  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.372   2.261   2.314  1.00  0.00           P  
HETATM   52  O16 UNL     1      -5.272   2.564   3.274  1.00  0.00           O  
HETATM   53  O17 UNL     1      -7.438   3.588   2.140  1.00  0.00           O  
HETATM   54  O18 UNL     1      -7.310   0.989   2.947  1.00  0.00           O  
HETATM   55  H1  UNL     1      10.667  -4.190   0.892  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.522  -3.383   2.266  1.00  0.00           H  
HETATM   57  H3  UNL     1       9.683  -3.566   2.301  1.00  0.00           H  
HETATM   58  H4  UNL     1      11.395  -1.698   0.637  1.00  0.00           H  
HETATM   59  H5  UNL     1       8.641  -2.460   0.270  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.409  -1.264   2.998  1.00  0.00           H  
HETATM   61  H7  UNL     1       8.811  -1.615   2.368  1.00  0.00           H  
HETATM   62  H8  UNL     1      10.819  -0.374  -1.298  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.714   1.239  -1.974  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.307  -0.472  -1.241  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.072  -0.267  -2.879  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.516   2.363  -1.734  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.547   3.206  -3.709  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.295   3.365  -1.954  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.334   3.693  -3.361  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.379   1.960  -3.919  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.120   3.088  -1.641  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.693   1.840   0.570  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.566  -0.564   0.367  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.422   2.303  -1.517  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.914   3.241  -0.871  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.064   2.273  -2.456  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.376   0.035  -2.514  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.170  -0.398  -1.612  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.394  -1.052  -1.072  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.921   0.945   0.111  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.348  -0.086   0.972  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.367   2.508   1.388  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.299   0.266   4.540  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.192  -1.184   2.011  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.826  -1.764   1.005  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.532   0.041  -0.729  1.00  0.00           H  
HETATM   87  H33 UNL     1      -6.469  -0.706  -2.424  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.093  -0.017  -2.925  1.00  0.00           H  
HETATM   89  H35 UNL     1     -12.141  -4.325  -2.364  1.00  0.00           H  
HETATM   90  H36 UNL     1     -12.874  -3.864  -0.806  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.462  -5.125   1.091  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.174   0.856  -0.632  1.00  0.00           H  
HETATM   93  H39 UNL     1      -6.803   1.370  -2.670  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.875   0.157   1.254  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.465   3.904   1.208  1.00  0.00           H  
HETATM   96  H42 UNL     1      -6.909   0.621   3.780  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59
CONECT    4    5   60   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66
CONECT   11   12   12   13
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71
CONECT   16   17   17   18
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   22   23
CONECT   21   74   75   76
CONECT   22   77   78   79
CONECT   23   24   80   81
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   82
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   83
CONECT   32   33
CONECT   33   34   84   85
CONECT   34   35   49   86
CONECT   35   36
CONECT   36   37   47   87
CONECT   37   38   46
CONECT   38   39   39   88
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   89   90
CONECT   43   44   44
CONECT   44   45   91
CONECT   45   46   46
CONECT   47   48   49   92
CONECT   48   93
CONECT   49   50   94
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   95
CONECT   54   96
END
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SMILES for #<Metabolite:0x00005645c5253cd8>

C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for #<Metabolite:0x00005645c5253cd8>

InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1
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Synonyms
ValueSource
(3R)-3-Hydroxybutanoyl-CoAChEBI
(R)-3-Hydroxy-butanoyl-CoAHMDB
(R)-3-Hydroxy-butanoyl-coenzyme AHMDB
(R)-3-Hydroxybutyryl CoAHMDB
3-Hydroxybutyryl-CoAHMDB
3-Hydroxybutyryl-coenzyme AHMDB
D-(-)-beta-Hydroxybutyryl-CoAHMDB
D-(-)-beta-Hydroxybutyryl-coenzyme AHMDB
D-(-)-β-Hydroxybutyryl-CoAHMDB
D-(-)-β-Hydroxybutyryl-coenzyme AHMDB
D-3-Hydroxybutyryl-CoAHMDB
D-3-Hydroxybutyryl-coenzyme AHMDB
D-beta-Hydroxybutyryl-CoAHMDB
D-beta-Hydroxybutyryl-coenzyme AHMDB
D-β-Hydroxybutyryl-CoAHMDB
D-β-Hydroxybutyryl-coenzyme AHMDB
R-(-)-3-Hydroxybutyryl-CoAHMDB
R-(-)-3-Hydroxybutyryl-coenzyme AHMDB
beta-Hydroxybutyryl CoAHMDB
beta-Hydroxybutyryl coenzyme AHMDB
β-Hydroxybutyryl CoAHMDB
β-Hydroxybutyryl coenzyme AHMDB
Molecular FormulaC25H42N7O18P3S
Average Mass853.62
Monoisotopic Mass853.151989708
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name(R)-3-hydroxybutanoyl-coa
CAS Registry NumberNot Available
SMILES
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1
InChI KeyQHHKKMYHDBRONY-WZZMXTMRSA-N