MiMeDB: Showing metabocard for acryloyl-CoA (MMDBc0054319)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:06:44 UTC

Update Date

2022-09-01 02:28:26 UTC

MiMeDB ID

MMDBc0054319

Metabolite Identification

Common Name

acryloyl-CoA

Description

Acrylyl-CoA is involved in alternative pathways of propionate metabolism.

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>
MMDBc0054319

> <DATABASE_NAME>
MIME

> <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
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    0.6393   -2.0643    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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
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   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
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   -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
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M  END

Synonyms

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

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000090-2cb19ca33488da08fcd1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fef-9000002530-a4b6c37fc5a00aee084c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-9001404800-b45b4c03918ee376c5a1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0300000090-d3c1edf3772f755e2981	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0901100020-fb5ef610714cd38750c6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1129000000-1f80bd9b5f4279108e81	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x0000564abf9c96d0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites
Archaea	Crenarchaeota	2
	Proteobacteria	3
	Firmicutes	1	Goat Feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0002307

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

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
OMMBID: http://genetics.accessmedicine.com/server-java/Arknoid/amed/mmbid/co_chapters/ch094/ch094_p03.html [Link]

Showing metabocard for acryloyl-CoA (MMDBc0054319)

MOL for #<Metabolite:0x0000564abfa057c0>

3D MOL for #<Metabolite:0x0000564abfa057c0>

3D SDF for #<Metabolite:0x0000564abfa057c0>

3D-SDF for #<Metabolite:0x0000564abfa057c0>

PDB for #<Metabolite:0x0000564abfa057c0>

3D PDB for #<Metabolite:0x0000564abfa057c0>

SMILES for #<Metabolite:0x0000564abfa057c0>

INCHI for #<Metabolite:0x0000564abfa057c0>

Structure for #<Metabolite:0x0000564abfa057c0>

3D Structure for #<Metabolite:0x0000564abfa057c0>