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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (113)transporters (1) Show 114 proteins XML

enzymes (113)transporters (1) Show 114 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:47 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002307

Secondary Accession Numbers

HMDB0006507
HMDB02307
HMDB06507

Metabolite Identification

Common Name

Acrylyl-CoA

Description

acryloyl-CoA, also known as propenoyl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, acryloyl-CoA is considered to be a fatty ester lipid molecule. acryloyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652306242023512D          

 52 54  0  0  1  0            999 V2000
   24.7430   -1.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0756   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4881   -2.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4081   -1.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6631   -2.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9730   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9973   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   -5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2827   -5.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539   -5.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -3.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823   -3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8987   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7237   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966   -2.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8822   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0401   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -1.8196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -1.8196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6235   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3531   -3.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0031   -3.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -3.7683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -4.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5276   -1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1408   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8632   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8552   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1408   -2.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6837   -0.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5697   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8553   -3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5697   -2.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2841   -1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546   -5.5321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691   -6.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691   -5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8836   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5981   -5.9447    0.0000 C   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 52  2  0  0  0  0
M  END

HMDB0002307
     RDKit          3D
Acrylyl-CoA
 90 92  0  0  0  0  0  0  0  0999 V2000
   10.7868   -0.8256    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041   -0.9187    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   -0.0853    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563    0.7593    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894   -0.1809   -0.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -0.9806   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718   -0.0961   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    0.4972   -0.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823    1.3576   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.5400   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    1.9876   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    2.8839   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    2.1600   -1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.0899   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.7641   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.3611   -2.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928    0.8706   -3.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.4860   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.9219   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.2626   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.1214   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0918   -0.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.5338    0.6419 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2795    0.3970    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.0643    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6164    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1940    1.6463 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3885    1.6878    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -0.1729    3.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.1630    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -1.5157    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.9726    1.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5666   -1.3849    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -1.5599    2.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5959   -0.3054    2.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352    0.8641    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074    1.7884    2.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241    1.2264    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4853    1.7069    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823    3.0362    2.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3912    0.8381    1.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -0.4479    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230   -0.9147    1.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8989   -0.0811    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8982   -1.9140    0.7870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0188   -3.3043    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -1.5670    0.3944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0483   -2.2869   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -1.1557   -1.9076 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1979   -0.7097   -1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.8129   -3.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    0.2327   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196   -0.1065    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -1.4443    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972   -1.6222    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619   -1.4297   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -1.8611   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -0.6931   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734    0.6958   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.3584    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812    2.6037    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    1.2297    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    3.7583   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    3.2950   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    2.4144   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.6973   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.5768   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.9520   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.4630   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.3471   -3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.0544   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.1389   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.3520   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.2825    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2326   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -2.7203    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -0.7670    3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.0178    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.8777    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -3.0676    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -2.3353    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.0401    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3035    3.8754    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8139    3.1927    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8595   -1.0563    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -1.3468    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.5850   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107   -0.4739    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -1.1388   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    1.0351   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 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  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 16 66  1  6
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
 34 81  1  1
 36 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
 45 86  1  6
 46 87  1  0
 47 88  1  6
 51 89  1  0
 52 90  1  0
M  END


  Mrv1652306242023512D          

 52 54  0  0  1  0            999 V2000
   24.7430   -1.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0756   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4881   -2.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4081   -1.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6631   -2.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9730   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9973   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   -5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2827   -5.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539   -5.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -3.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823   -3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8987   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7237   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966   -2.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8822   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0401   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   -1.8196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -1.8196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6235   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3531   -3.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0031   -3.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -3.7683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1781   -4.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5276   -1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1408   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8632   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8552   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1408   -2.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6837   -0.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5697   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8553   -3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5697   -2.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2841   -1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546   -5.5321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691   -6.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691   -5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8836   -5.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5981   -5.9447    0.0000 C   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 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002307

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
POODSGUMUCVRTR-IEXPHMLFSA-N

> <FORMULA>
C24H38N7O17P3S

> <MOLECULAR_WEIGHT>
821.58

> <EXACT_MASS>
821.12577496

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.91346345583702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-4.891992772814624

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
176.8557

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002307
     RDKit          3D
Acrylyl-CoA
 90 92  0  0  0  0  0  0  0  0999 V2000
   10.7868   -0.8256    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041   -0.9187    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   -0.0853    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563    0.7593    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894   -0.1809   -0.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -0.9806   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718   -0.0961   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    0.4972   -0.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823    1.3576   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.5400   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    1.9876   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    2.8839   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    2.1600   -1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.0899   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.7641   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.3611   -2.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928    0.8706   -3.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.4860   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.9219   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.2626   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.1214   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0918   -0.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.5338    0.6419 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2795    0.3970    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.0643    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6164    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1940    1.6463 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3885    1.6878    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -0.1729    3.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.1630    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -1.5157    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.9726    1.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5666   -1.3849    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -1.5599    2.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5959   -0.3054    2.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352    0.8641    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074    1.7884    2.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241    1.2264    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4853    1.7069    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823    3.0362    2.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3912    0.8381    1.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -0.4479    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230   -0.9147    1.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8989   -0.0811    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8982   -1.9140    0.7870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0188   -3.3043    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -1.5670    0.3944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0483   -2.2869   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -1.1557   -1.9076 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1979   -0.7097   -1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.8129   -3.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    0.2327   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196   -0.1065    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -1.4443    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972   -1.6222    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619   -1.4297   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -1.8611   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -0.6931   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734    0.6958   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.3584    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812    2.6037    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    1.2297    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    3.7583   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    3.2950   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    2.4144   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.6973   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.5768   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.9520   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.4630   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.3471   -3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.0544   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.1389   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.3520   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.2825    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2326   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -2.7203    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -0.7670    3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.0178    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.8777    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -3.0676    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -2.3353    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.0401    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3035    3.8754    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8139    3.1927    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8595   -1.0563    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -1.3468    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.5850   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107   -0.4739    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -1.1388   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    1.0351   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 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  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 16 66  1  6
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
 34 81  1  1
 36 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
 45 86  1  6
 46 87  1  0
 47 88  1  6
 51 89  1  0
 52 90  1  0
M  END

HEADER    PROTEIN                                 24-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-20         0                                  
HETATM    1  C   UNK     0      46.187  -2.784   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      44.941  -1.878   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.711  -4.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.695  -2.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.171  -4.248   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      46.616  -5.494   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      33.595 -10.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.982 -11.097   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.261 -11.097   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.928 -10.327   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.594 -11.097   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.314  -8.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.928  -8.787   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      32.314  -6.477   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      29.647  -6.477   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.980  -5.707   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.648  -4.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.544  -2.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.314  -3.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.084  -2.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.980  -4.167   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.647  -3.397   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.982  -3.397   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      38.062  -3.397   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.142  -3.397   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.522  -1.857   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.522  -4.937   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      39.602  -1.857   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      39.602  -4.937   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      36.522  -3.397   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      39.602  -3.397   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      42.231  -2.308   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      43.266  -5.494   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      41.726  -7.034   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      44.806  -7.034   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      43.266  -7.034   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      43.266  -8.574   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      47.652  -2.308   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      48.796  -3.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.278  -0.901   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      50.130  -2.568   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      48.796  -4.878   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      49.810  -1.062   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      51.463  -3.338   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.130  -5.648   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      51.463  -4.878   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      52.797  -2.568   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      36.315 -10.327   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      37.649 -12.637   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      37.649 -11.097   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.983 -10.327   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.316 -11.097   0.000  0.00  0.00           C+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   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

COMPND    HMDB0002307
HETATM    1  C1  UNL     1      10.787  -0.826   3.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.104  -0.919   1.769  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.138  -0.085   1.200  1.00  0.00           C  
HETATM    4  O1  UNL     1      12.756   0.759   1.951  1.00  0.00           O  
HETATM    5  S1  UNL     1      12.589  -0.181  -0.493  1.00  0.00           S  
HETATM    6  C4  UNL     1      11.384  -0.981  -1.515  1.00  0.00           C  
HETATM    7  C5  UNL     1      10.272  -0.096  -1.930  1.00  0.00           C  
HETATM    8  N1  UNL     1       9.455   0.497  -0.949  1.00  0.00           N  
HETATM    9  C6  UNL     1       8.382   1.358  -1.372  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.225   1.540  -2.598  1.00  0.00           O  
HETATM   11  C7  UNL     1       7.515   1.988  -0.350  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.475   2.884  -1.007  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.615   2.160  -1.916  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.788   1.090  -1.503  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.807   0.764  -0.292  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.918   0.361  -2.447  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.093   0.871  -3.759  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.451   0.486  -2.160  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.981   1.922  -2.206  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.732  -0.263  -3.291  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.014  -0.121  -0.858  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.632   0.092  -0.769  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.029  -0.534   0.642  1.00  0.00           P  
HETATM   24  O6  UNL     1       0.279   0.397   1.813  1.00  0.00           O  
HETATM   25  O7  UNL     1       0.639  -2.064   0.898  1.00  0.00           O  
HETATM   26  O8  UNL     1      -1.702  -0.616   0.423  1.00  0.00           O  
HETATM   27  P2  UNL     1      -2.531   0.194   1.646  1.00  0.00           P  
HETATM   28  O9  UNL     1      -2.389   1.688   1.430  1.00  0.00           O  
HETATM   29  O10 UNL     1      -1.950  -0.173   3.170  1.00  0.00           O  
HETATM   30  O11 UNL     1      -4.183  -0.163   1.554  1.00  0.00           O  
HETATM   31  C15 UNL     1      -4.334  -1.516   1.734  1.00  0.00           C  
HETATM   32  C16 UNL     1      -5.759  -1.973   1.676  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.567  -1.385   2.641  1.00  0.00           O  
HETATM   34  C17 UNL     1      -7.875  -1.560   2.252  1.00  0.00           C  
HETATM   35  N3  UNL     1      -8.596  -0.305   2.409  1.00  0.00           N  
HETATM   36  C18 UNL     1      -8.135   0.864   2.880  1.00  0.00           C  
HETATM   37  N4  UNL     1      -9.107   1.788   2.870  1.00  0.00           N  
HETATM   38  C19 UNL     1     -10.224   1.226   2.386  1.00  0.00           C  
HETATM   39  C20 UNL     1     -11.485   1.707   2.164  1.00  0.00           C  
HETATM   40  N5  UNL     1     -11.882   3.036   2.436  1.00  0.00           N  
HETATM   41  N6  UNL     1     -12.391   0.838   1.652  1.00  0.00           N  
HETATM   42  C21 UNL     1     -12.063  -0.448   1.373  1.00  0.00           C  
HETATM   43  N7  UNL     1     -10.823  -0.915   1.594  1.00  0.00           N  
HETATM   44  C22 UNL     1      -9.899  -0.081   2.100  1.00  0.00           C  
HETATM   45  C23 UNL     1      -7.898  -1.914   0.787  1.00  0.00           C  
HETATM   46  O13 UNL     1      -8.019  -3.304   0.599  1.00  0.00           O  
HETATM   47  C24 UNL     1      -6.456  -1.567   0.394  1.00  0.00           C  
HETATM   48  O14 UNL     1      -6.048  -2.287  -0.704  1.00  0.00           O  
HETATM   49  P3  UNL     1      -5.629  -1.156  -1.908  1.00  0.00           P  
HETATM   50  O15 UNL     1      -4.198  -0.710  -1.780  1.00  0.00           O  
HETATM   51  O16 UNL     1      -5.957  -1.813  -3.439  1.00  0.00           O  
HETATM   52  O17 UNL     1      -6.619   0.233  -1.762  1.00  0.00           O  
HETATM   53  H1  UNL     1      11.320  -0.107   3.669  1.00  0.00           H  
HETATM   54  H2  UNL     1      10.023  -1.444   3.458  1.00  0.00           H  
HETATM   55  H3  UNL     1      10.597  -1.622   1.115  1.00  0.00           H  
HETATM   56  H4  UNL     1      11.862  -1.430  -2.442  1.00  0.00           H  
HETATM   57  H5  UNL     1      10.890  -1.861  -0.978  1.00  0.00           H  
HETATM   58  H6  UNL     1       9.582  -0.693  -2.609  1.00  0.00           H  
HETATM   59  H7  UNL     1      10.673   0.696  -2.649  1.00  0.00           H  
HETATM   60  H8  UNL     1       9.571   0.358   0.064  1.00  0.00           H  
HETATM   61  H9  UNL     1       8.181   2.604   0.295  1.00  0.00           H  
HETATM   62  H10 UNL     1       7.020   1.230   0.254  1.00  0.00           H  
HETATM   63  H11 UNL     1       6.941   3.758  -1.503  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.828   3.295  -0.193  1.00  0.00           H  
HETATM   65  H13 UNL     1       5.577   2.414  -2.949  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.241  -0.697  -2.496  1.00  0.00           H  
HETATM   67  H15 UNL     1       4.953   0.577  -4.114  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.881   1.952  -2.225  1.00  0.00           H  
HETATM   69  H17 UNL     1       2.424   2.463  -1.348  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.393   2.347  -3.167  1.00  0.00           H  
HETATM   71  H19 UNL     1       2.300  -0.054  -4.215  1.00  0.00           H  
HETATM   72  H20 UNL     1       0.700   0.139  -3.316  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.721  -1.352  -3.092  1.00  0.00           H  
HETATM   74  H22 UNL     1       2.550   0.282   0.008  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.142  -1.233  -0.841  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.076  -2.720   1.130  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.505  -0.767   3.698  1.00  0.00           H  
HETATM   78  H26 UNL     1      -3.810  -2.018   0.872  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.847  -1.878   2.639  1.00  0.00           H  
HETATM   80  H28 UNL     1      -5.842  -3.068   1.754  1.00  0.00           H  
HETATM   81  H29 UNL     1      -8.396  -2.335   2.865  1.00  0.00           H  
HETATM   82  H30 UNL     1      -7.140   1.040   3.218  1.00  0.00           H  
HETATM   83  H31 UNL     1     -11.303   3.875   2.228  1.00  0.00           H  
HETATM   84  H32 UNL     1     -12.814   3.193   2.873  1.00  0.00           H  
HETATM   85  H33 UNL     1     -12.859  -1.056   0.968  1.00  0.00           H  
HETATM   86  H34 UNL     1      -8.626  -1.347   0.205  1.00  0.00           H  
HETATM   87  H35 UNL     1      -7.582  -3.585  -0.262  1.00  0.00           H  
HETATM   88  H36 UNL     1      -6.411  -0.474   0.253  1.00  0.00           H  
HETATM   89  H37 UNL     1      -6.361  -1.139  -4.037  1.00  0.00           H  
HETATM   90  H38 UNL     1      -6.083   1.035  -1.618  1.00  0.00           H  
CONECT    1    2    2   53   54
CONECT    2    3   55
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60
CONECT    9   10   10   11
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65
CONECT   14   15   15   16
CONECT   16   17   18   66
CONECT   17   67
CONECT   18   19   20   21
CONECT   19   68   69   70
CONECT   20   71   72   73
CONECT   21   22   74   75
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   76
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   77
CONECT   30   31
CONECT   31   32   78   79
CONECT   32   33   47   80
CONECT   33   34
CONECT   34   35   45   81
CONECT   35   36   44
CONECT   36   37   37   82
CONECT   37   38
CONECT   38   39   39   44
CONECT   39   40   41
CONECT   40   83   84
CONECT   41   42   42
CONECT   42   43   85
CONECT   43   44   44
CONECT   45   46   47   86
CONECT   46   87
CONECT   47   48   88
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51   89
CONECT   52   90
END

HMDB0002307
     RDKit          3D
Acrylyl-CoA
 90 92  0  0  0  0  0  0  0  0999 V2000
   10.7868   -0.8256    3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041   -0.9187    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   -0.0853    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563    0.7593    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894   -0.1809   -0.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -0.9806   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718   -0.0961   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    0.4972   -0.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823    1.3576   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.5400   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    1.9876   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    2.8839   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    2.1600   -1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.0899   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.7641   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.3611   -2.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928    0.8706   -3.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.4860   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.9219   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.2626   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.1214   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0918   -0.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.5338    0.6419 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2795    0.3970    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.0643    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6164    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1940    1.6463 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3885    1.6878    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -0.1729    3.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.1630    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -1.5157    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.9726    1.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5666   -1.3849    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -1.5599    2.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5959   -0.3054    2.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352    0.8641    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074    1.7884    2.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241    1.2264    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4853    1.7069    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823    3.0362    2.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3912    0.8381    1.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -0.4479    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230   -0.9147    1.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8989   -0.0811    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8982   -1.9140    0.7870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0188   -3.3043    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -1.5670    0.3944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0483   -2.2869   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -1.1557   -1.9076 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1979   -0.7097   -1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.8129   -3.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    0.2327   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196   -0.1065    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -1.4443    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972   -1.6222    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619   -1.4297   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -1.8611   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -0.6931   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734    0.6958   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.3584    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812    2.6037    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    1.2297    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    3.7583   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    3.2950   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    2.4144   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.6973   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.5768   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.9520   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.4630   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.3471   -3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.0544   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.1389   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.3520   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.2825    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2326   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -2.7203    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -0.7670    3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.0178    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.8777    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -3.0676    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -2.3353    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.0401    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3035    3.8754    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8139    3.1927    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8595   -1.0563    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -1.3468    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.5850   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4107   -0.4739    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -1.1388   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    1.0351   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 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  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
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 43 44  2  0
 34 45  1  0
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 48 49  1  0
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  1 53  1  0
  1 54  1  0
  2 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
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 29 77  1  0
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 34 81  1  1
 36 82  1  0
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 47 88  1  6
 51 89  1  0
 52 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acryloyl-coenzyme A	ChEBI
Acrylyl-CoA	ChEBI
coenzyme A, S-2-Propenoate	ChEBI
Propenoyl-CoA	ChEBI
coenzyme A, S-2-Propenoic acid	Generator
Acryloyl coenzyme A	HMDB
Acryloyl-CoA	HMDB
Acrylyl coenzyme A	HMDB
Acrylyl-coenzyme A	HMDB
Propenoyl-coenzyme A	HMDB

Chemical Formula

C₂₄H₃₈N₇O₁₇P₃S

Average Molecular Weight

821.58

Monoisotopic Molecular Weight

821.12577496

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

acrylyl-coa

CAS Registry Number

5776-58-9

SMILES

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C

InChI Identifier

InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1

InChI Key

POODSGUMUCVRTR-IEXPHMLFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl 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
Alkyl phosphate
Imidolactam
Fatty amide
Monosaccharide
Pyrimidine
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Azole
Tetrahydrofuran
Acrylic acid or derivatives
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Sulfenyl compound
Thiocarboxylic acid or derivatives
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Amine
Organic oxide
Organosulfur compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-enoyl-CoA (CHEBI:15513 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0002307)
Cell membrane (HMDB: HMDB0002307)

Biofluid or Excreta

Urine (HMDB: HMDB0002307)

Cellular substructure

Extracellular (HMDB: HMDB0002307)
Membrane (HMDB: HMDB0002307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002307)

Source

Endogenous

Endogenous (HMDB: HMDB0002307)

Plant

Animal

Animal (HMDB: HMDB0002307)

Exogenous

Food

Food (HMDB: HMDB0002307)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002307)

Nutrient

Nutrient (HMDB: HMDB0002307)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002307)

Emulsifier (HMDB: HMDB0002307)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.22 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-4.9	ChemAxon
logS	-2.3	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	176.86 m³·mol⁻¹	ChemAxon
Polarizability	70.91 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+H]+	242.588	30932474
DeepCCS	[M-H]-	240.864	30932474
DeepCCS	[M-2H]-	274.899	30932474
DeepCCS	[M+Na]+	248.917	30932474
AllCCS	[M+H]+	252.3	32859911
AllCCS	[M+H-H2O]+	252.5	32859911
AllCCS	[M+NH4]+	252.0	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	248.6	32859911
AllCCS	[M+Na-2H]-	252.5	32859911
AllCCS	[M+HCOO]-	256.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acrylyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C	5937.7	Standard polar	33892256
Acrylyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C	4122.7	Standard non polar	33892256
Acrylyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C	6380.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrylyl-CoA GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 10V, Negative-QTOF	splash10-00di-0000000090-2cb19ca33488da08fcd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 20V, Negative-QTOF	splash10-0fef-9000002530-a4b6c37fc5a00aee084c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 40V, Negative-QTOF	splash10-00fr-9001404800-b45b4c03918ee376c5a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 10V, Positive-QTOF	splash10-00dr-0300000090-d3c1edf3772f755e2981	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 20V, Positive-QTOF	splash10-000i-0901100020-fb5ef610714cd38750c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrylyl-CoA 40V, Positive-QTOF	splash10-014i-1129000000-1f80bd9b5f4279108e81	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Propanoate metabolism	Not Available
Malonic Aciduria		Not Available
Methylmalonic Aciduria Due to Cobalamin-Related Disorders		Not Available
Malonyl-coa decarboxylase deficiency		Not Available

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

FDB022958

KNApSAcK ID

Not Available

Chemspider ID

7821999

KEGG Compound ID

C00894

BioCyc ID

ACRYLYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

446

PubChem Compound

9543026

PDB ID

Not Available

ChEBI ID

15513

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Symes, Kenneth Charles; Collier, Simon Andrew; Armitage, Yvonne Christine; Mistry, Rajesh; Baranyai, Robert. Biocatalytic manufacturing of (meth)acrylic esters. PCT Int. Appl. (2007), 40pp. CODEN: PIXXD2 WO 2007039415 A1 20070412 CAN 146:400675 AN 2007:409912

Material Safety Data Sheet (MSDS)

Not Available

General References

OMMBID: http://genetics.accessmedicine.com/server-java/Arknoid/amed/mmbid/co_chapters/ch094/ch094_p03.html [Link]

Only showing the first 10 proteins. There are 114 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Propionyl-CoA + FAD → FADH + Acrylyl-CoA	details
Electron-transferring flavoprotein + Propionyl-CoA → Reduced electron-transferring flavoprotein + Acrylyl-CoA	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 114 proteins in total.

Show all enzymes and transporters

Showing metabocard for Acrylyl-CoA (HMDB0002307)

MOL for HMDB0002307 (Acrylyl-CoA)

3D MOL for HMDB0002307 (Acrylyl-CoA)

3D SDF for HMDB0002307 (Acrylyl-CoA)

3D-SDF for HMDB0002307 (Acrylyl-CoA)

PDB for HMDB0002307 (Acrylyl-CoA)

3D PDB for HMDB0002307 (Acrylyl-CoA)

SMILES for HMDB0002307 (Acrylyl-CoA)

INCHI for HMDB0002307 (Acrylyl-CoA)

Structure for HMDB0002307 (Acrylyl-CoA)

3D Structure for HMDB0002307 (Acrylyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Transporters