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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 15:03:48 UTC

Update Date

2021-09-14 15:43:27 UTC

HMDB ID

HMDB0242103

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Indoleacryloyl-CoA

Description

3-Indoleacryloyl-CoA belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Based on a literature review very few articles have been published on 3-Indoleacryloyl-CoA.

Structure

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


  Mrv1652306232122302D          

 68 72  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2742   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7591   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4537   -7.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4236   -8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1182   -8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6031   -8.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1182   -9.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7523   -7.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19  5  2  0  0  0  0
 19 18  1  0  0  0  0
 20  6  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  1  0  0  0
 22  9  1  0  0  0  0
 23  8  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 15  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 11  1  4  0  0  0
 34 22  2  0  0  0  0
 35 10  1  4  0  0  0
 35 30  2  0  0  0  0
 36 13  1  0  0  0  0
 36 20  1  0  0  0  0
 37 16  2  0  0  0  0
 37 28  1  0  0  0  0
 38 16  1  0  0  0  0
 38 29  2  0  0  0  0
 39 17  2  0  0  0  0
 39 24  1  0  0  0  0
 40 17  1  0  0  0  0
 40 29  1  0  0  0  0
 31 40  1  1  0  0  0
 41 22  1  0  0  0  0
 42 23  2  0  0  0  0
 25 43  1  6  0  0  0
 27 44  1  6  0  0  0
 45 30  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 21  1  0  0  0  0
 55 31  1  0  0  0  0
 26 56  1  1  0  0  0
 58 46  1  0  0  0  0
 58 47  1  0  0  0  0
 58 48  2  0  0  0  0
 58 56  1  0  0  0  0
 59 49  1  0  0  0  0
 59 50  2  0  0  0  0
 59 53  1  0  0  0  0
 59 57  1  0  0  0  0
 60 51  1  0  0  0  0
 60 52  2  0  0  0  0
 60 54  1  0  0  0  0
 60 57  1  0  0  0  0
 61 12  1  0  0  0  0
 61 23  1  0  0  0  0
 62  7  1  0  0  0  0
 63  8  1  0  0  0  0
 21 64  1  6  0  0  0
 25 65  1  1  0  0  0
 26 66  1  1  0  0  0
 27 67  1  6  0  0  0
 31 68  1  6  0  0  0
M  END

HMDB0242103
     RDKit          3D
3-Indoleacryloyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.1181   -1.1080   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.3543    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.3271    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.4113    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.4155    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4472    1.6914 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2944    1.9311    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.2692    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.2107    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.5459   -0.4672 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1403    0.1265   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    2.2119   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    0.1855   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.7414   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037   -1.0898   -2.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8597   -0.0490   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1658   -0.2079   -2.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5229    0.7616   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    1.8150   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    2.5531   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    1.9570   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    2.2202    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    3.3517    1.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700    1.3734    0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167    0.2997    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859    0.0505   -0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.8652   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943   -1.6408   -2.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4561   -2.4375   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383   -1.7716   -1.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5692   -2.9947   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -3.1947    0.6180 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.1722   -2.1988    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121   -2.7891    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670   -4.7252    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.6031    0.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9866    1.5075   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.1330   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.7913   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.2089    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.4366    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.3522    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    0.3151    3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    0.5014    4.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    0.7182    4.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240    0.5834    3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299    1.7514    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2062    1.5144    1.6800 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098    0.1611    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1441   -0.4756    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073   -0.2049   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5612    0.4226   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7659    0.0486   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9391   -0.9477   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2133   -0.9547   -2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9268    0.0202   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2460    0.4121   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6910    1.4529   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7709    2.0796    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4541    1.6848    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0178    0.6384   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.5321   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.9858   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.4828   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.7475    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -2.1524    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.8379    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0749    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.1128    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6481    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    2.6965   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -0.4239   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -1.6760   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -1.8250   -3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8227   -0.0589   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802    2.0979   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272    3.8907    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.6347    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963   -0.3548    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409   -1.7873   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109   -3.0685   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -1.0841   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -3.3578    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -5.3437    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2351    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.1111   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.6886   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    1.4651    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.4240    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -1.3665    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.4437    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4284   -0.3423    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.5452    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6762    2.7182    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.7532    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7317    2.1572    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
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  4 69  1  0
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 12 71  1  0
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 14 73  1  0
 15 74  1  6
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 19 76  1  0
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 25 79  1  0
 28 80  1  1
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 52 98  1  0
 54 99  1  0
 55100  1  0
 57101  1  0
 58102  1  0
 59103  1  0
 60104  1  0
M  END


  Mrv1652306232122302D          

 68 72  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2742   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0264   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7523   -7.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
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  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19  5  2  0  0  0  0
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 20  6  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  1  0  0  0
 22  9  1  0  0  0  0
 23  8  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 15  1  0  0  0  0
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 34 11  1  4  0  0  0
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 35 10  1  4  0  0  0
 35 30  2  0  0  0  0
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 36 20  1  0  0  0  0
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 39 24  1  0  0  0  0
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 31 40  1  1  0  0  0
 41 22  1  0  0  0  0
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 25 43  1  6  0  0  0
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 45 30  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 21  1  0  0  0  0
 55 31  1  0  0  0  0
 26 56  1  1  0  0  0
 58 46  1  0  0  0  0
 58 47  1  0  0  0  0
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 58 56  1  0  0  0  0
 59 49  1  0  0  0  0
 59 50  2  0  0  0  0
 59 53  1  0  0  0  0
 59 57  1  0  0  0  0
 60 51  1  0  0  0  0
 60 52  2  0  0  0  0
 60 54  1  0  0  0  0
 60 57  1  0  0  0  0
 61 12  1  0  0  0  0
 61 23  1  0  0  0  0
 62  7  1  0  0  0  0
 63  8  1  0  0  0  0
 21 64  1  6  0  0  0
 25 65  1  1  0  0  0
 26 66  1  1  0  0  0
 27 67  1  6  0  0  0
 31 68  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0242103

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CNC2=CC=CC=C12)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/b8-7+/t21-,25-,26-,27+,31-/m1/s1

> <INCHI_KEY>
LQFMEOXXQRDBPP-BTOWARJYSA-N

> <FORMULA>
C32H43N8O17P3S

> <MOLECULAR_WEIGHT>
936.72

> <EXACT_MASS>
936.167974125

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
86.18306382599391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.5541416350425972

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8917159666369727

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202024196606379

> <JCHEM_PKA_STRONGEST_BASIC>
4.161768832410413

> <JCHEM_POLAR_SURFACE_AREA>
386.40000000000003

> <JCHEM_REFRACTIVITY>
214.75410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242103
     RDKit          3D
3-Indoleacryloyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.1181   -1.1080   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.3543    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.3271    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.4113    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.4155    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4472    1.6914 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2944    1.9311    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.2692    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.2107    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.5459   -0.4672 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1403    0.1265   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    2.2119   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    0.1855   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.7414   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037   -1.0898   -2.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8597   -0.0490   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1658   -0.2079   -2.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5229    0.7616   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    1.8150   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    2.5531   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    1.9570   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    2.2202    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    3.3517    1.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700    1.3734    0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167    0.2997    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859    0.0505   -0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.8652   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943   -1.6408   -2.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4561   -2.4375   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383   -1.7716   -1.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5692   -2.9947   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9866    1.5075   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4918   -0.7913   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5443   -1.9858   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6088   -1.7475    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -2.1524    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.8379    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0749    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.1128    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6481    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    2.6965   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2698   -1.6760   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -1.8250   -3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8227   -0.0589   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802    2.0979   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272    3.8907    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.6347    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963   -0.3548    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409   -1.7873   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109   -3.0685   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -1.0841   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -3.3578    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -5.3437    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2351    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.1111   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.6886   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    1.4651    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.4240    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -1.3665    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.4437    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.2352    4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -0.3423    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.5452    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6762    2.7182    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.7532    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4063   -1.0274   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5956    1.2469    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452   -1.6139   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5881   -1.6171   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9478   -0.0743   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7239    1.8057   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0888    2.9036    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7317    2.1572    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.623 -11.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.686 -11.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.779 -13.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.684 -14.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.247 -13.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.057 -16.349   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.910 -14.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.503 -15.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.299 -13.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.892 -14.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.198 -14.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.605 -14.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.156 -17.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.156 -15.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.621 -15.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.526 -16.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.545 -14.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.257 -14.556   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.994 -13.162   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.239 -14.067   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -11.952 -13.999   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -6.646 -13.441   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -22.621 -17.756   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0     -10.384 -16.157   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.418 -13.025   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.587 -13.789   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.078 -15.599   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   61  S   UNK     0     -15.850 -15.183   0.000  0.00  0.00           S+0
HETATM   62  H   UNK     0     -20.071 -13.303   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -18.342 -16.993   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.400 -12.536   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   19                                                       
CONECT    6    4   20                                                       
CONECT    7    8   18   62                                                  
CONECT    8    7   23   63                                                  
CONECT    9   10   22                                                       
CONECT   10    9   35                                                       
CONECT   11   12   34                                                       
CONECT   12   11   61                                                       
CONECT   13   18   36                                                       
CONECT   14   21   53                                                       
CONECT   15   32   54                                                       
CONECT   16   37   38                                                       
CONECT   17   39   40                                                       
CONECT   18    7   13   19                                                  
CONECT   19    5   18   20                                                  
CONECT   20    6   19   36                                                  
CONECT   21   14   26   55   64                                             
CONECT   22    9   34   41                                                  
CONECT   23    8   42   61                                                  
CONECT   24   28   29   39                                                  
CONECT   25   26   31   43   65                                             
CONECT   26   21   25   56   66                                             
CONECT   27   30   32   44   67                                             
CONECT   28   24   33   37                                                  
CONECT   29   24   38   40                                                  
CONECT   30   27   35   45                                                  
CONECT   31   25   40   55   68                                             
CONECT   32    1    2   15   27                                             
CONECT   33   28                                                            
CONECT   34   11   22                                                       
CONECT   35   10   30                                                       
CONECT   36   13   20                                                       
CONECT   37   16   28                                                       
CONECT   38   16   29                                                       
CONECT   39   17   24                                                       
CONECT   40   17   29   31                                                  
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   30                                                            
CONECT   46   58                                                            
CONECT   47   58                                                            
CONECT   48   58                                                            
CONECT   49   59                                                            
CONECT   50   59                                                            
CONECT   51   60                                                            
CONECT   52   60                                                            
CONECT   53   14   59                                                       
CONECT   54   15   60                                                       
CONECT   55   21   31                                                       
CONECT   56   26   58                                                       
CONECT   57   59   60                                                       
CONECT   58   46   47   48   56                                             
CONECT   59   49   50   53   57                                             
CONECT   60   51   52   54   57                                             
CONECT   61   12   23                                                       
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

COMPND    HMDB0242103
HETATM    1  C1  UNL     1       0.118  -1.108  -0.916  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.204  -0.354   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.586  -1.327   1.453  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.994   0.411   0.839  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.059  -0.416   1.125  1.00  0.00           O  
HETATM    6  P1  UNL     1       3.391   0.447   1.691  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.294   1.931   1.358  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.536   0.269   3.385  1.00  0.00           O  
HETATM    9  O4  UNL     1       4.797  -0.211   1.025  1.00  0.00           O  
HETATM   10  P2  UNL     1       5.144   0.546  -0.467  1.00  0.00           P  
HETATM   11  O5  UNL     1       4.140   0.127  -1.513  1.00  0.00           O  
HETATM   12  O6  UNL     1       5.022   2.212  -0.212  1.00  0.00           O  
HETATM   13  O7  UNL     1       6.718   0.186  -0.960  1.00  0.00           O  
HETATM   14  C5  UNL     1       6.733  -0.741  -1.991  1.00  0.00           C  
HETATM   15  C6  UNL     1       8.104  -1.090  -2.455  1.00  0.00           C  
HETATM   16  O8  UNL     1       8.860  -0.049  -2.933  1.00  0.00           O  
HETATM   17  C7  UNL     1      10.166  -0.208  -2.554  1.00  0.00           C  
HETATM   18  N1  UNL     1      10.523   0.762  -1.578  1.00  0.00           N  
HETATM   19  C8  UNL     1       9.767   1.815  -1.224  1.00  0.00           C  
HETATM   20  N2  UNL     1      10.382   2.553  -0.271  1.00  0.00           N  
HETATM   21  C9  UNL     1      11.568   1.957  -0.005  1.00  0.00           C  
HETATM   22  C10 UNL     1      12.616   2.220   0.845  1.00  0.00           C  
HETATM   23  N3  UNL     1      12.551   3.352   1.687  1.00  0.00           N  
HETATM   24  N4  UNL     1      13.670   1.373   0.835  1.00  0.00           N  
HETATM   25  C11 UNL     1      13.717   0.300   0.028  1.00  0.00           C  
HETATM   26  N5  UNL     1      12.686   0.050  -0.800  1.00  0.00           N  
HETATM   27  C12 UNL     1      11.631   0.865  -0.816  1.00  0.00           C  
HETATM   28  C13 UNL     1      10.294  -1.641  -2.044  1.00  0.00           C  
HETATM   29  O9  UNL     1      10.456  -2.438  -3.157  1.00  0.00           O  
HETATM   30  C14 UNL     1       8.938  -1.772  -1.404  1.00  0.00           C  
HETATM   31  O10 UNL     1       8.569  -2.995  -1.013  1.00  0.00           O  
HETATM   32  P3  UNL     1       8.249  -3.195   0.618  1.00  0.00           P  
HETATM   33  O11 UNL     1       7.172  -2.199   0.995  1.00  0.00           O  
HETATM   34  O12 UNL     1       9.612  -2.789   1.568  1.00  0.00           O  
HETATM   35  O13 UNL     1       7.667  -4.725   0.985  1.00  0.00           O  
HETATM   36  C15 UNL     1      -1.360   0.603   0.073  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.987   1.507  -0.950  1.00  0.00           O  
HETATM   38  C16 UNL     1      -2.560  -0.133  -0.378  1.00  0.00           C  
HETATM   39  O15 UNL     1      -2.492  -0.791  -1.608  1.00  0.00           O  
HETATM   40  N6  UNL     1      -3.653  -0.209   0.282  1.00  0.00           N  
HETATM   41  C17 UNL     1      -3.809   0.437   1.561  1.00  0.00           C  
HETATM   42  C18 UNL     1      -4.850  -0.352   2.346  1.00  0.00           C  
HETATM   43  C19 UNL     1      -4.984   0.315   3.648  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.839   0.501   4.407  1.00  0.00           O  
HETATM   45  N7  UNL     1      -6.090   0.718   4.094  1.00  0.00           N  
HETATM   46  C20 UNL     1      -7.324   0.583   3.414  1.00  0.00           C  
HETATM   47  C21 UNL     1      -7.630   1.751   2.497  1.00  0.00           C  
HETATM   48  S1  UNL     1      -9.206   1.514   1.680  1.00  0.00           S  
HETATM   49  C22 UNL     1      -9.210   0.161   0.529  1.00  0.00           C  
HETATM   50  O17 UNL     1      -8.144  -0.476   0.351  1.00  0.00           O  
HETATM   51  C23 UNL     1     -10.407  -0.205  -0.191  1.00  0.00           C  
HETATM   52  C24 UNL     1     -11.561   0.423  -0.043  1.00  0.00           C  
HETATM   53  C25 UNL     1     -12.766   0.049  -0.772  1.00  0.00           C  
HETATM   54  C26 UNL     1     -12.939  -0.948  -1.709  1.00  0.00           C  
HETATM   55  N8  UNL     1     -14.213  -0.955  -2.124  1.00  0.00           N  
HETATM   56  C27 UNL     1     -14.927   0.020  -1.490  1.00  0.00           C  
HETATM   57  C28 UNL     1     -16.246   0.412  -1.563  1.00  0.00           C  
HETATM   58  C29 UNL     1     -16.691   1.453  -0.782  1.00  0.00           C  
HETATM   59  C30 UNL     1     -15.771   2.080   0.067  1.00  0.00           C  
HETATM   60  C31 UNL     1     -14.454   1.685   0.137  1.00  0.00           C  
HETATM   61  C32 UNL     1     -14.018   0.638  -0.652  1.00  0.00           C  
HETATM   62  H1  UNL     1       1.155  -1.532  -0.816  1.00  0.00           H  
HETATM   63  H2  UNL     1      -0.544  -1.986  -1.068  1.00  0.00           H  
HETATM   64  H3  UNL     1       0.119  -0.483  -1.817  1.00  0.00           H  
HETATM   65  H4  UNL     1      -1.609  -1.748   1.286  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.155  -2.152   1.484  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.594  -0.838   2.444  1.00  0.00           H  
HETATM   68  H7  UNL     1       0.707   1.075   1.689  1.00  0.00           H  
HETATM   69  H8  UNL     1       1.333   1.113   0.034  1.00  0.00           H  
HETATM   70  H9  UNL     1       3.219  -0.648   3.624  1.00  0.00           H  
HETATM   71  H10 UNL     1       5.850   2.697  -0.374  1.00  0.00           H  
HETATM   72  H11 UNL     1       6.103  -0.424  -2.847  1.00  0.00           H  
HETATM   73  H12 UNL     1       6.270  -1.676  -1.590  1.00  0.00           H  
HETATM   74  H13 UNL     1       8.018  -1.825  -3.307  1.00  0.00           H  
HETATM   75  H14 UNL     1      10.823  -0.059  -3.459  1.00  0.00           H  
HETATM   76  H15 UNL     1       8.780   2.098  -1.611  1.00  0.00           H  
HETATM   77  H16 UNL     1      13.427   3.891   1.860  1.00  0.00           H  
HETATM   78  H17 UNL     1      11.652   3.635   2.120  1.00  0.00           H  
HETATM   79  H18 UNL     1      14.596  -0.355   0.060  1.00  0.00           H  
HETATM   80  H19 UNL     1      11.141  -1.787  -1.376  1.00  0.00           H  
HETATM   81  H20 UNL     1       9.711  -3.069  -3.304  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.958  -1.084  -0.512  1.00  0.00           H  
HETATM   83  H22 UNL     1      10.355  -3.358   1.186  1.00  0.00           H  
HETATM   84  H23 UNL     1       7.750  -5.344   0.204  1.00  0.00           H  
HETATM   85  H24 UNL     1      -1.576   1.235   0.945  1.00  0.00           H  
HETATM   86  H25 UNL     1      -1.172   1.111  -1.859  1.00  0.00           H  
HETATM   87  H26 UNL     1      -2.967  -1.689  -1.685  1.00  0.00           H  
HETATM   88  H27 UNL     1      -4.124   1.465   1.374  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.905   0.424   2.193  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.398  -1.367   2.492  1.00  0.00           H  
HETATM   91  H30 UNL     1      -5.757  -0.444   1.755  1.00  0.00           H  
HETATM   92  H31 UNL     1      -3.336  -0.235   4.883  1.00  0.00           H  
HETATM   93  H32 UNL     1      -7.428  -0.342   2.819  1.00  0.00           H  
HETATM   94  H33 UNL     1      -8.207   0.545   4.132  1.00  0.00           H  
HETATM   95  H34 UNL     1      -7.676   2.718   3.044  1.00  0.00           H  
HETATM   96  H35 UNL     1      -6.822   1.753   1.718  1.00  0.00           H  
HETATM   97  H36 UNL     1     -10.406  -1.027  -0.898  1.00  0.00           H  
HETATM   98  H37 UNL     1     -11.596   1.247   0.653  1.00  0.00           H  
HETATM   99  H38 UNL     1     -12.145  -1.614  -2.045  1.00  0.00           H  
HETATM  100  H39 UNL     1     -14.588  -1.617  -2.830  1.00  0.00           H  
HETATM  101  H40 UNL     1     -16.948  -0.074  -2.217  1.00  0.00           H  
HETATM  102  H41 UNL     1     -17.724   1.806  -0.798  1.00  0.00           H  
HETATM  103  H42 UNL     1     -16.089   2.904   0.697  1.00  0.00           H  
HETATM  104  H43 UNL     1     -13.732   2.157   0.788  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4   36
CONECT    3   65   66   67
CONECT    4    5   68   69
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   70
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   71
CONECT   13   14
CONECT   14   15   72   73
CONECT   15   16   30   74
CONECT   16   17
CONECT   17   18   28   75
CONECT   18   19   27
CONECT   19   20   20   76
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   77   78
CONECT   24   25   25
CONECT   25   26   79
CONECT   26   27   27
CONECT   28   29   30   80
CONECT   29   81
CONECT   30   31   82
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   83
CONECT   35   84
CONECT   36   37   38   85
CONECT   37   86
CONECT   38   39   40   40
CONECT   39   87
CONECT   40   41
CONECT   41   42   88   89
CONECT   42   43   90   91
CONECT   43   44   45   45
CONECT   44   92
CONECT   45   46
CONECT   46   47   93   94
CONECT   47   48   95   96
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   97
CONECT   52   53   98
CONECT   53   54   54   61
CONECT   54   55   99
CONECT   55   56  100
CONECT   56   57   57   61
CONECT   57   58  101
CONECT   58   59   59  102
CONECT   59   60  103
CONECT   60   61   61  104
END

HMDB0242103
     RDKit          3D
3-Indoleacryloyl-CoA
104108  0  0  0  0  0  0  0  0999 V2000
    0.1181   -1.1080   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.3543    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.3271    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.4113    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.4155    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4472    1.6914 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2944    1.9311    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.2692    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.2107    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.5459   -0.4672 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1403    0.1265   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    2.2119   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    0.1855   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -0.7414   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037   -1.0898   -2.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8597   -0.0490   -2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1658   -0.2079   -2.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5229    0.7616   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    1.8150   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    2.5531   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    1.9570   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    2.2202    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    3.3517    1.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700    1.3734    0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167    0.2997    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859    0.0505   -0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.8652   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943   -1.6408   -2.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4561   -2.4375   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383   -1.7716   -1.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5692   -2.9947   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -3.1947    0.6180 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.1722   -2.1988    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121   -2.7891    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670   -4.7252    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.6031    0.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9866    1.5075   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.1330   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.7913   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.2089    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.4366    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.3522    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    0.3151    3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    0.5014    4.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    0.7182    4.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240    0.5834    3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299    1.7514    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2062    1.5144    1.6800 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098    0.1611    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1441   -0.4756    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073   -0.2049   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5612    0.4226   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7659    0.0486   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9391   -0.9477   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2133   -0.9547   -2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9268    0.0202   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2460    0.4121   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6910    1.4529   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7709    2.0796    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4541    1.6848    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0178    0.6384   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.5321   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.9858   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.4828   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.7475    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -2.1524    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.8379    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0749    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.1128    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6481    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    2.6965   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -0.4239   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -1.6760   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -1.8250   -3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8227   -0.0589   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802    2.0979   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272    3.8907    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.6347    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963   -0.3548    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409   -1.7873   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109   -3.0685   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -1.0841   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -3.3578    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -5.3437    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2351    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.1111   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.6886   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    1.4651    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.4240    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -1.3665    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.4437    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.2352    4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -0.3423    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.5452    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6762    2.7182    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.7532    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4063   -1.0274   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5956    1.2469    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452   -1.6139   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5881   -1.6171   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9478   -0.0743   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7239    1.8057   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0888    2.9036    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7317    2.1572    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 60104  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Indoleacryloyl-coenzyme A	HMDB
coenzyme A, 3-Indoleacryloyl	HMDB
trans-3-Indoleacryloyl-coenzyme A	HMDB
3-Indoleacryloyl-CoA	MeSH

Chemical Formula

C₃₂H₄₃N₈O₁₇P₃S

Average Molecular Weight

936.72

Monoisotopic Molecular Weight

936.167974125

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CNC2=CC=CC=C12)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/b8-7+/t21-,25-,26-,27+,31-/m1/s1

InChI Key

LQFMEOXXQRDBPP-BTOWARJYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.79	ALOGPS
logP	-1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	386.4 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	214.75 m³·mol⁻¹	ChemAxon
Polarizability	86.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.972	30932474
DeepCCS	[M+Na]+	214.475	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 10V, Positive-QTOF	splash10-000i-0000000009-23082e3a39ae9af37dd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 20V, Positive-QTOF	splash10-05pa-0552301059-e01a5c489e45555ec82d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 40V, Positive-QTOF	splash10-001i-0001900000-fd002e6248d6fa697bcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 10V, Negative-QTOF	splash10-000i-0000000019-e61773228046069dd76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 20V, Negative-QTOF	splash10-002r-4410203119-f42753e57e1f366172fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indoleacryloyl-CoA 40V, Negative-QTOF	splash10-00ou-6301741913-df81761cd55743c9a484	2021-10-12	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4952620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449959

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mawal YR, Qureshi IA: Purification to homogeneity of mitochondrial acyl coa:glycine n-acyltransferase from human liver. Biochem Biophys Res Commun. 1994 Dec 15;205(2):1373-9. [PubMed:7802672 ]
Badenhorst CP, Jooste M, van Dijk AA: Enzymatic characterization and elucidation of the catalytic mechanism of a recombinant bovine glycine N-acyltransferase. Drug Metab Dispos. 2012 Feb;40(2):346-52. doi: 10.1124/dmd.111.041657. Epub 2011 Nov 9. [PubMed:22071172 ]

Showing metabocard for 3-Indoleacryloyl-CoA (HMDB0242103)

MOL for HMDB0242103 (3-Indoleacryloyl-CoA)

3D MOL for HMDB0242103 (3-Indoleacryloyl-CoA)

3D SDF for HMDB0242103 (3-Indoleacryloyl-CoA)

3D-SDF for HMDB0242103 (3-Indoleacryloyl-CoA)

PDB for HMDB0242103 (3-Indoleacryloyl-CoA)

3D PDB for HMDB0242103 (3-Indoleacryloyl-CoA)

SMILES for HMDB0242103 (3-Indoleacryloyl-CoA)

INCHI for HMDB0242103 (3-Indoleacryloyl-CoA)

Structure for HMDB0242103 (3-Indoleacryloyl-CoA)

3D Structure for HMDB0242103 (3-Indoleacryloyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra