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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:47:45 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062466

Secondary Accession Numbers

HMDB62466

Metabolite Identification

Common Name

(2E)-Butenoyl-CoA

Description

(2E)-Butenoyl-CoA belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Based on a literature review a small amount of articles have been published on (2E)-Butenoyl-CoA.

Structure

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

  Mrv1652305171808072D          

 53 55  0  0  0  0            999 V2000
   16.2051    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 36 31  1  0  0  0  0
 49 40  1  0  0  0  0
 49 43  1  0  0  0  0
 50 24  1  0  0  0  0
 51 27  1  0  0  0  0
 52 38  1  0  0  0  0
 53 38  1  0  0  0  0
M  END

HMDB0062466
     RDKit          3D
(2E)-Butenoyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   15.9459    0.9393    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -0.4994    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652305171808072D          

 53 55  0  0  0  0            999 V2000
   16.2051    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  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  2  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 36 31  1  0  0  0  0
 49 40  1  0  0  0  0
 49 43  1  0  0  0  0
 50 24  1  0  0  0  0
 51 27  1  0  0  0  0
 52 38  1  0  0  0  0
 53 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062466

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

> <INCHI_KEY>
KFWWCMJSYSSPSK-UHFFFAOYSA-N

> <FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.61

> <EXACT_MASS>
835.141425024

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.3333137033159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(but-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-4.505357778147959

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
182.5292000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotonyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062466
     RDKit          3D
(2E)-Butenoyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   15.9459    0.9393    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -0.4994    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719   -1.3643    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7855   -1.0682    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -2.0086    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225    0.5915    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    0.6148    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    0.1875    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.2094    0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -0.1570   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -0.4996   -1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.1238   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -0.5654   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -0.5676   -1.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.3444   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.0751   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.3628   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -2.3319    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.0673   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.1180   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    0.1320    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.2421   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.5145   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -0.7064   -1.4716 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1154    0.0702   -2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -2.3572   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -0.1746   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    1.0725   -0.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7441    2.3729    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    1.1673   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    0.8243    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -0.0191   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.2602    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728    0.8601    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    0.6097    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7695    1.8064    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3224    3.0360    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4027    3.8350    0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5120    3.1266    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8640    3.4779    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2379    4.8165    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7339    2.4966    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.2327    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0509    0.8933    0.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1099    1.8327    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788   -0.2002   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0513   -0.8245   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913   -1.1883   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3386   -2.1350    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -3.7049    0.1476 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6646   -4.1001    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -3.6178   -1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193   -4.7869    0.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    1.1923    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9564    1.4432    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3360    1.4211    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959   -0.8245    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4566   -2.4197    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031    1.6592    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702   -0.0717    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -0.8438   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827    0.8727   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    0.5016    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.9251   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -0.8271    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.6201   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    0.0459   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.0434   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -1.6861   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -3.1780    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.9381   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.9527   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.5589   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -0.1348    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.5148    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.1769    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.1645    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.5988    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -2.7912   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    2.0021   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -0.9694   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    0.5272   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854   -0.7658    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4805   -0.0617    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702    3.3173    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7762    5.0320   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9680    5.5529    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1117    0.4691    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4399    0.4137   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9849   -1.7789   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -1.5838   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611   -4.5073   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9316   -4.3569    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 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  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 35 84  1  0
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      30.250   5.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.583   4.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.583   3.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.917   2.444   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      32.917   0.904   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0      34.251   3.214   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      35.584   2.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.918   3.214   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      38.252   2.444   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      39.585   3.214   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      39.585   4.754   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      40.919   2.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.253   3.214   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      43.586   2.444   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      44.920   3.214   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      44.920   4.754   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      46.254   2.444   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      46.254   0.904   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      47.587   3.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.357   1.880   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.817   4.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.921   3.984   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      50.255   3.214   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      51.588   3.984   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      52.358   2.650   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      52.922   4.754   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      54.256   3.984   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      53.486   2.650   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      55.589   3.214   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.923   3.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.257   3.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      59.664   3.840   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      60.694   2.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      59.924   1.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      60.550  -0.045   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      58.418   1.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      57.273   0.652   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      55.809   1.128   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      56.285   2.592   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      62.226   2.857   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      62.996   4.190   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      64.502   3.870   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      64.663   2.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      65.909   1.433   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      67.316   2.060   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      65.748  -0.098   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      64.341  -0.725   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      63.095   0.181   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      63.256   1.712   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      50.818   5.317   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      55.026   5.317   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      55.333  -0.337   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      54.344   1.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   50                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   51                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   31                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   52   53                                             
CONECT   39   38                                                            
CONECT   40   33   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   40   43                                                  
CONECT   50   24                                                            
CONECT   51   27                                                            
CONECT   52   38                                                            
CONECT   53   38                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0062466
HETATM    1  C1  UNL     1      15.946   0.939   0.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.147  -0.499   0.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.172  -1.364   0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.786  -1.068   0.985  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.926  -2.009   0.984  1.00  0.00           O  
HETATM    6  S1  UNL     1      13.222   0.592   1.240  1.00  0.00           S  
HETATM    7  C5  UNL     1      11.431   0.615   1.464  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.722   0.188   0.195  1.00  0.00           C  
HETATM    9  N1  UNL     1       9.303   0.209   0.369  1.00  0.00           N  
HETATM   10  C7  UNL     1       8.445  -0.157  -0.697  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.960  -0.500  -1.788  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.955  -0.124  -0.489  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.324  -0.565  -1.785  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.878  -0.568  -1.711  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.139  -1.344  -0.801  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.810  -2.075  -0.019  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.679  -1.363  -0.701  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.319  -2.332   0.264  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.080  -0.067  -0.193  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.383   1.118  -1.051  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.616   0.132   1.204  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.575  -0.242  -0.185  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.098  -0.515  -1.467  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.580  -0.706  -1.472  1.00  0.00           P  
HETATM   25  O6  UNL     1      -2.115   0.070  -2.647  1.00  0.00           O  
HETATM   26  O7  UNL     1      -1.917  -2.357  -1.615  1.00  0.00           O  
HETATM   27  O8  UNL     1      -2.272  -0.175  -0.030  1.00  0.00           O  
HETATM   28  P2  UNL     1      -3.366   1.072  -0.231  1.00  0.00           P  
HETATM   29  O9  UNL     1      -2.744   2.373   0.154  1.00  0.00           O  
HETATM   30  O10 UNL     1      -3.818   1.167  -1.874  1.00  0.00           O  
HETATM   31  O11 UNL     1      -4.790   0.824   0.642  1.00  0.00           O  
HETATM   32  C16 UNL     1      -5.667  -0.019  -0.035  1.00  0.00           C  
HETATM   33  C17 UNL     1      -6.937  -0.260   0.711  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.673   0.860   0.975  1.00  0.00           O  
HETATM   35  C18 UNL     1      -8.993   0.610   0.702  1.00  0.00           C  
HETATM   36  N3  UNL     1      -9.770   1.806   0.506  1.00  0.00           N  
HETATM   37  C19 UNL     1      -9.322   3.036   0.202  1.00  0.00           C  
HETATM   38  N4  UNL     1     -10.403   3.835   0.118  1.00  0.00           N  
HETATM   39  C20 UNL     1     -11.512   3.127   0.363  1.00  0.00           C  
HETATM   40  C21 UNL     1     -12.864   3.478   0.398  1.00  0.00           C  
HETATM   41  N5  UNL     1     -13.238   4.817   0.138  1.00  0.00           N  
HETATM   42  N6  UNL     1     -13.734   2.497   0.682  1.00  0.00           N  
HETATM   43  C22 UNL     1     -13.353   1.233   0.925  1.00  0.00           C  
HETATM   44  N7  UNL     1     -12.051   0.893   0.892  1.00  0.00           N  
HETATM   45  C23 UNL     1     -11.110   1.833   0.610  1.00  0.00           C  
HETATM   46  C24 UNL     1      -8.879  -0.200  -0.598  1.00  0.00           C  
HETATM   47  O13 UNL     1     -10.051  -0.825  -0.931  1.00  0.00           O  
HETATM   48  C25 UNL     1      -7.791  -1.188  -0.155  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.339  -2.135   0.677  1.00  0.00           O  
HETATM   50  P3  UNL     1      -8.001  -3.705   0.148  1.00  0.00           P  
HETATM   51  O15 UNL     1      -6.665  -4.100   0.732  1.00  0.00           O  
HETATM   52  O16 UNL     1      -7.825  -3.618  -1.544  1.00  0.00           O  
HETATM   53  O17 UNL     1      -9.219  -4.787   0.588  1.00  0.00           O  
HETATM   54  H1  UNL     1      15.545   1.192   1.973  1.00  0.00           H  
HETATM   55  H2  UNL     1      16.956   1.443   0.950  1.00  0.00           H  
HETATM   56  H3  UNL     1      15.336   1.421   0.165  1.00  0.00           H  
HETATM   57  H4  UNL     1      17.196  -0.824   0.598  1.00  0.00           H  
HETATM   58  H5  UNL     1      15.457  -2.420   0.627  1.00  0.00           H  
HETATM   59  H6  UNL     1      11.103   1.659   1.708  1.00  0.00           H  
HETATM   60  H7  UNL     1      11.170  -0.072   2.288  1.00  0.00           H  
HETATM   61  H8  UNL     1      11.040  -0.844  -0.055  1.00  0.00           H  
HETATM   62  H9  UNL     1      10.983   0.873  -0.638  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.908   0.502   1.300  1.00  0.00           H  
HETATM   64  H11 UNL     1       6.681   0.925  -0.245  1.00  0.00           H  
HETATM   65  H12 UNL     1       6.751  -0.827   0.343  1.00  0.00           H  
HETATM   66  H13 UNL     1       6.691  -1.620  -1.953  1.00  0.00           H  
HETATM   67  H14 UNL     1       6.702   0.046  -2.605  1.00  0.00           H  
HETATM   68  H15 UNL     1       4.371   0.043  -2.381  1.00  0.00           H  
HETATM   69  H16 UNL     1       2.213  -1.686  -1.658  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.837  -3.178   0.130  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.664   1.938  -0.745  1.00  0.00           H  
HETATM   72  H19 UNL     1       2.186   0.953  -2.115  1.00  0.00           H  
HETATM   73  H20 UNL     1       3.388   1.559  -0.828  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.876  -0.135   1.987  1.00  0.00           H  
HETATM   75  H22 UNL     1       3.515  -0.515   1.407  1.00  0.00           H  
HETATM   76  H23 UNL     1       2.960   1.177   1.299  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.358  -1.164   0.429  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.058   0.599   0.300  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.396  -2.791  -2.313  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.363   2.002  -1.980  1.00  0.00           H  
HETATM   81  H28 UNL     1      -5.220  -0.969  -0.334  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.939   0.527  -0.982  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.685  -0.766   1.680  1.00  0.00           H  
HETATM   84  H31 UNL     1      -9.481  -0.062   1.428  1.00  0.00           H  
HETATM   85  H32 UNL     1      -8.270   3.317   0.055  1.00  0.00           H  
HETATM   86  H33 UNL     1     -13.776   5.032  -0.720  1.00  0.00           H  
HETATM   87  H34 UNL     1     -12.968   5.553   0.806  1.00  0.00           H  
HETATM   88  H35 UNL     1     -14.112   0.469   1.154  1.00  0.00           H  
HETATM   89  H36 UNL     1      -8.440   0.414  -1.403  1.00  0.00           H  
HETATM   90  H37 UNL     1      -9.985  -1.779  -0.677  1.00  0.00           H  
HETATM   91  H38 UNL     1      -7.236  -1.584  -1.012  1.00  0.00           H  
HETATM   92  H39 UNL     1      -8.061  -4.507  -1.936  1.00  0.00           H  
HETATM   93  H40 UNL     1      -9.932  -4.357   1.133  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3   57
CONECT    3    4   58
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63
CONECT   10   11   11   12
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68
CONECT   15   16   16   17
CONECT   17   18   19   69
CONECT   18   70
CONECT   19   20   21   22
CONECT   20   71   72   73
CONECT   21   74   75   76
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   79
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   80
CONECT   31   32
CONECT   32   33   81   82
CONECT   33   34   48   83
CONECT   34   35
CONECT   35   36   46   84
CONECT   36   37   45
CONECT   37   38   38   85
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   86   87
CONECT   42   43   43
CONECT   43   44   88
CONECT   44   45   45
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52   92
CONECT   53   93
END

HMDB0062466
     RDKit          3D
(2E)-Butenoyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
   15.9459    0.9393    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -0.4994    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719   -1.3643    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7855   -1.0682    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -2.0086    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225    0.5915    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    0.6148    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    0.1875    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.2094    0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -0.1570   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -0.4996   -1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.1238   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -0.5654   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -0.5676   -1.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.3444   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.0751   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.3628   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -2.3319    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.0673   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.1180   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    0.1320    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.2421   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.5145   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -0.7064   -1.4716 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1154    0.0702   -2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -2.3572   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -0.1746   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    1.0725   -0.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7441    2.3729    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    1.1673   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    0.8243    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -0.0191   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.2602    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728    0.8601    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    0.6097    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7695    1.8064    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3224    3.0360    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4027    3.8350    0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5120    3.1266    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8640    3.4779    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2379    4.8165    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7339    2.4966    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3529    1.2327    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0509    0.8933    0.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1099    1.8327    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788   -0.2002   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0513   -0.8245   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913   -1.1883   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3386   -2.1350    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -3.7049    0.1476 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6646   -4.1001    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -3.6178   -1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193   -4.7869    0.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    1.1923    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9564    1.4432    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3360    1.4211    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959   -0.8245    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4566   -2.4197    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031    1.6592    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702   -0.0717    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -0.8438   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827    0.8727   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    0.5016    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.9251   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -0.8271    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.6201   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    0.0459   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.0434   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -1.6861   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -3.1780    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.9381   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.9527   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.5589   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -0.1348    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.5148    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.1769    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.1645    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.5988    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -2.7912   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    2.0021   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -0.9694   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    0.5272   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854   -0.7658    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4805   -0.0617    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702    3.3173    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7762    5.0320   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9680    5.5529    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1117    0.4691    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4399    0.4137   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9849   -1.7789   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -1.5838   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611   -4.5073   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9316   -4.3569    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
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  8  9  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(but-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(but-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(but-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid	HMDB
(e)-But-2-enoyl-CoA(4-)	HMDB

Chemical Formula

C₂₅H₄₀N₇O₁₇P₃S

Average Molecular Weight

835.61

Monoisotopic Molecular Weight

835.141425024

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(but-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

crotonyl-coa

CAS Registry Number

Not Available

SMILES

CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

InChI Key

KFWWCMJSYSSPSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062466)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.29 g/l	ALOGPS
LogP	0.17	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.11	ALOGPS
logP	-4.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	182.53 m³·mol⁻¹	ChemAxon
Polarizability	75.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	223.75	30932474
DeepCCS	[M+Na]+	198.4	30932474
AllCCS	[M+H]+	256.3	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	255.9	32859911
AllCCS	[M+Na]+	255.8	32859911
AllCCS	[M-H]-	251.1	32859911
AllCCS	[M+Na-2H]-	255.2	32859911
AllCCS	[M+HCOO]-	259.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E)-Butenoyl-CoA	CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6347.1	Standard polar	33892256
(2E)-Butenoyl-CoA	CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4483.0	Standard non polar	33892256
(2E)-Butenoyl-CoA	CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6501.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 10V, Positive-QTOF	splash10-000i-2901000120-1e2672f6fe55e4dad143	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 20V, Positive-QTOF	splash10-000i-1913000000-1ece2a461f40ea1f589c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-273929cc2346d5709d42	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 10V, Negative-QTOF	splash10-00lr-7930140550-5f8c6b3fad90d4204b86	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 20V, Negative-QTOF	splash10-00lr-7910110000-4cd29bb96a404503e3ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-75663cfd1240c9b1c7f1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 10V, Positive-QTOF	splash10-000i-0000000190-0976c180b6e7ee8ae297	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 20V, Positive-QTOF	splash10-0aor-0101103490-8b44c94b8336e6d41141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 40V, Positive-QTOF	splash10-004i-0219000000-6a754e2c40820a231913	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 10V, Negative-QTOF	splash10-053r-0000000090-ab823464181bc32f03d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 20V, Negative-QTOF	splash10-001i-9100102220-86f6b9a8fc752c7d4e3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Butenoyl-CoA 40V, Negative-QTOF	splash10-0171-5003412900-bcb3b2a708359679e792	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2E)-Butenoyl-CoA (HMDB0062466)

MOL for HMDB0062466 ((2E)-Butenoyl-CoA)

3D MOL for HMDB0062466 ((2E)-Butenoyl-CoA)

3D SDF for HMDB0062466 ((2E)-Butenoyl-CoA)

3D-SDF for HMDB0062466 ((2E)-Butenoyl-CoA)

PDB for HMDB0062466 ((2E)-Butenoyl-CoA)

3D PDB for HMDB0062466 ((2E)-Butenoyl-CoA)

SMILES for HMDB0062466 ((2E)-Butenoyl-CoA)

INCHI for HMDB0062466 ((2E)-Butenoyl-CoA)

Structure for HMDB0062466 ((2E)-Butenoyl-CoA)

3D Structure for HMDB0062466 ((2E)-Butenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra