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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:19 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012477

Secondary Accession Numbers

HMDB12477

Metabolite Identification

Common Name

(3S)-3-Hydroxylinoleoyl-CoA

Description

(3S)-3-hydroxylinoleoyl-CoA is an acyl-CoA with (3S)-3-hydroxylinoleoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. (3S)-3-hydroxylinoleoyl-CoA is an intermediate in Di-unsaturated fatty acid beta-oxidation pathway. In the reaction, it acts as the precursor of producing (3S)-3-hydroxylinoleoyl-CoA[X].

Structure

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


  Mrv1652305171805052D          

 68 70  0  0  0  0            999 V2000
  -25.4069    9.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6924    9.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6924    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9780    7.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9780    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2635    6.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2635    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5490    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8345    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1201    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4056    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6911    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9767    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2622    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5477    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8332    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8332    4.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1188    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4043    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4043    4.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6898    5.8267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9754    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2609    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5464    5.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8320    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8320    6.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1175    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4030    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885    5.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    6.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596    4.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576    6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    6.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    5.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    6.2392    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    6.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    6.2392    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    5.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    6.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    6.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    4.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    5.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    4.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    4.7091    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    5.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    5.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    5.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    6.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    7.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    6.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    6.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    6.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    6.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    4.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 51 46  1  0  0  0  0
 59 55  1  0  0  0  0
 63 58  1  0  0  0  0
 65 39  1  0  0  0  0
 66 42  1  0  0  0  0
 67 53  1  0  0  0  0
 68 53  1  0  0  0  0
M  END

HMDB0012477
     RDKit          3D
(3S)-3-Hydroxylinoleoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   15.3728    2.9690   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8751    1.5305   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3444    1.4457   -2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8892    1.9221   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5496    1.2932   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1633    1.3267    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538    1.9662    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766    2.0131    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622    1.2651    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    0.2256    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721   -0.5326    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -0.4099    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    1.0043    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9474    1.4303    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935    0.9410    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4157    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -1.4566    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -0.6417    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.9850    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -2.1667    3.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -3.2798    1.1863 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -2.8475   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -1.9232   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -2.5317   -0.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.8502   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7089   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5118   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.7155   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -2.3303   -0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.5063    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.0842    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -3.1073    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -2.8817    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -2.7834   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -3.1941   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -1.2595    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -3.4173    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462   -3.1197   -0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1249   -3.7769    0.6131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3791   -5.2119    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627   -3.7588    2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4541   -2.8317    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815   -2.7329   -1.5213 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.0908   -2.8965   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4778   -3.9669   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0524   -1.2136   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240   -0.3619   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4953    1.0296   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4484    1.8462   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3981    1.3431    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8775    2.4084    1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1141    2.3030    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5474    3.5008    3.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5873    4.3775    2.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9491    5.7050    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3903    6.4603    3.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8754    6.3080    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4637    5.6378    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1135    4.3396    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1662    3.6759    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4961    0.7365   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469    1.5309    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0084    0.9541   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3359   -0.0754   -2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1191    0.5508   -3.7470 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7059   -0.1984   -4.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7981    0.5404   -3.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6408    2.1824   -3.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841    3.6178   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1919    3.2230   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    3.0839   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2708    0.7866   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6685    1.3271   -3.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7961    2.0434   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6401    0.3621   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436    1.9496   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6914    3.0533   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488    0.1821   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2107    1.6748    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349    0.8534   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6368    2.4368    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682    3.0892    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    1.6166    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    1.6011    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9618   -0.1034    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9225   -0.0111   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -1.5957    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5234   -0.9125    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -0.9625    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    1.6575    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305171805052D          

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M  END
> <DATABASE_ID>
HMDB0012477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

> <INCHI_KEY>
ICMPOMMDSLXBOC-UHFFFAOYSA-N

> <FORMULA>
C39H66N7O18P3S

> <MOLECULAR_WEIGHT>
1045.97

> <EXACT_MASS>
1045.339790481

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
102.6082953850385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
-0.46720767148129516

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
249.59860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012477
     RDKit          3D
(3S)-3-Hydroxylinoleoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -47.426  17.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -46.093  17.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -46.093  15.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -44.759  14.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -44.759  13.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -43.425  12.417   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -43.425  10.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -42.091  10.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -40.758  10.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -39.424  10.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -38.090  10.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -36.757  10.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -35.423  10.877   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -34.089  10.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.756  10.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -31.422  10.107   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -31.422   8.567   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -30.088  10.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.755  10.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -28.755   8.567   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0     -27.421  10.877   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0     -26.087  10.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.754  10.877   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -23.420  10.107   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -22.086  10.877   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -22.086  12.417   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -20.753  10.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.419  10.877   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -18.085  10.107   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -16.752  10.877   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.752  12.417   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -15.418  10.107   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -15.418   8.567   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.084  10.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.314   9.543   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.854  12.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.751  11.647   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.417  10.877   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0     -10.083  11.647   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -9.313  10.313   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.750  12.417   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      -7.416  11.647   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      -8.186  10.313   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.082  10.877   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.748  11.647   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.415  10.877   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.008  11.503   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.977  10.358   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.747   9.025   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.121   7.618   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.254   9.345   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.398   8.315   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      -5.863   8.790   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      -5.387  10.255   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       0.554  10.519   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.585   9.375   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       2.991  10.001   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       2.830  11.533   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.324  11.853   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       0.848  13.318   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       1.879  14.462   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       3.385  14.142   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       3.861  12.677   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       5.367  12.357   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0     -10.853  12.980   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.646  12.980   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.339   7.326   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.328   9.266   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   65                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   66                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   46                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   67   68                                             
CONECT   54   53                                                            
CONECT   55   48   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   55                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   58                                                  
CONECT   64   63                                                            
CONECT   65   39                                                            
CONECT   66   42                                                            
CONECT   67   53                                                            
CONECT   68   53                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0012477
HETATM    1  C1  UNL     1      15.373   2.969  -2.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.875   1.531  -2.837  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.344   1.446  -2.695  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.889   1.922  -1.426  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.550   1.293  -0.134  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.163   1.327   0.326  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.854   1.966   1.473  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.477   2.013   1.953  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.562   1.265   1.018  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.872   0.226   1.444  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.972  -0.533   0.576  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.556  -0.410   1.252  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.154   1.004   1.264  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.947   1.430   1.950  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.594   0.941   1.734  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.255  -0.416   2.195  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.946  -1.457   1.668  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.769  -0.642   1.783  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.370  -1.985   2.254  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.373  -2.167   3.485  1.00  0.00           O  
HETATM   21  S1  UNL     1       4.913  -3.280   1.186  1.00  0.00           S  
HETATM   22  C19 UNL     1       4.890  -2.847  -0.531  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.785  -1.923  -0.931  1.00  0.00           C  
HETATM   24  N1  UNL     1       2.494  -2.532  -0.638  1.00  0.00           N  
HETATM   25  C21 UNL     1       1.299  -1.850  -0.975  1.00  0.00           C  
HETATM   26  O3  UNL     1       1.335  -0.709  -1.538  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.009  -2.512  -0.653  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.118  -1.715  -1.226  1.00  0.00           C  
HETATM   29  N2  UNL     1      -2.417  -2.330  -0.944  1.00  0.00           N  
HETATM   30  C24 UNL     1      -2.907  -2.506   0.348  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.149  -2.084   1.299  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.168  -3.107   0.743  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.437  -2.882   2.118  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.394  -2.783  -0.027  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.401  -3.194  -1.468  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.577  -1.259   0.061  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.592  -3.417   0.655  1.00  0.00           C  
HETATM   38  O6  UNL     1      -7.746  -3.120  -0.064  1.00  0.00           O  
HETATM   39  P1  UNL     1      -9.125  -3.777   0.613  1.00  0.00           P  
HETATM   40  O7  UNL     1      -9.379  -5.212   0.155  1.00  0.00           O  
HETATM   41  O8  UNL     1      -9.063  -3.759   2.308  1.00  0.00           O  
HETATM   42  O9  UNL     1     -10.454  -2.832   0.150  1.00  0.00           O  
HETATM   43  P2  UNL     1     -10.481  -2.733  -1.521  1.00  0.00           P  
HETATM   44  O10 UNL     1      -9.091  -2.896  -2.071  1.00  0.00           O  
HETATM   45  O11 UNL     1     -11.478  -3.967  -2.106  1.00  0.00           O  
HETATM   46  O12 UNL     1     -11.052  -1.214  -2.064  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.024  -0.362  -0.980  1.00  0.00           C  
HETATM   48  C31 UNL     1     -11.495   1.030  -1.308  1.00  0.00           C  
HETATM   49  O13 UNL     1     -11.448   1.846  -0.179  1.00  0.00           O  
HETATM   50  C32 UNL     1     -12.398   1.343   0.696  1.00  0.00           C  
HETATM   51  N3  UNL     1     -12.877   2.408   1.587  1.00  0.00           N  
HETATM   52  C33 UNL     1     -13.114   2.303   2.904  1.00  0.00           C  
HETATM   53  N4  UNL     1     -13.547   3.501   3.386  1.00  0.00           N  
HETATM   54  C34 UNL     1     -13.587   4.377   2.368  1.00  0.00           C  
HETATM   55  C35 UNL     1     -13.949   5.705   2.325  1.00  0.00           C  
HETATM   56  N5  UNL     1     -14.390   6.460   3.437  1.00  0.00           N  
HETATM   57  N6  UNL     1     -13.875   6.308   1.128  1.00  0.00           N  
HETATM   58  C36 UNL     1     -13.464   5.638   0.020  1.00  0.00           C  
HETATM   59  N7  UNL     1     -13.113   4.340   0.079  1.00  0.00           N  
HETATM   60  C37 UNL     1     -13.166   3.676   1.255  1.00  0.00           C  
HETATM   61  C38 UNL     1     -13.496   0.737  -0.123  1.00  0.00           C  
HETATM   62  O14 UNL     1     -14.647   1.531   0.058  1.00  0.00           O  
HETATM   63  C39 UNL     1     -13.008   0.954  -1.544  1.00  0.00           C  
HETATM   64  O15 UNL     1     -13.336  -0.075  -2.390  1.00  0.00           O  
HETATM   65  P3  UNL     1     -14.119   0.551  -3.747  1.00  0.00           P  
HETATM   66  O16 UNL     1     -13.706  -0.198  -4.999  1.00  0.00           O  
HETATM   67  O17 UNL     1     -15.798   0.540  -3.587  1.00  0.00           O  
HETATM   68  O18 UNL     1     -13.641   2.182  -3.903  1.00  0.00           O  
HETATM   69  H1  UNL     1      16.184   3.618  -3.103  1.00  0.00           H  
HETATM   70  H2  UNL     1      15.192   3.223  -1.608  1.00  0.00           H  
HETATM   71  H3  UNL     1      14.426   3.084  -3.202  1.00  0.00           H  
HETATM   72  H4  UNL     1      15.271   0.787  -2.344  1.00  0.00           H  
HETATM   73  H5  UNL     1      15.669   1.327  -3.964  1.00  0.00           H  
HETATM   74  H6  UNL     1      17.796   2.043  -3.549  1.00  0.00           H  
HETATM   75  H7  UNL     1      17.640   0.362  -2.836  1.00  0.00           H  
HETATM   76  H8  UNL     1      19.044   1.950  -1.471  1.00  0.00           H  
HETATM   77  H9  UNL     1      17.691   3.053  -1.311  1.00  0.00           H  
HETATM   78  H10 UNL     1      17.849   0.182  -0.157  1.00  0.00           H  
HETATM   79  H11 UNL     1      18.211   1.675   0.700  1.00  0.00           H  
HETATM   80  H12 UNL     1      15.335   0.853  -0.172  1.00  0.00           H  
HETATM   81  H13 UNL     1      16.637   2.437   2.017  1.00  0.00           H  
HETATM   82  H14 UNL     1      14.168   3.089   1.990  1.00  0.00           H  
HETATM   83  H15 UNL     1      14.367   1.617   2.995  1.00  0.00           H  
HETATM   84  H16 UNL     1      13.480   1.601   0.013  1.00  0.00           H  
HETATM   85  H17 UNL     1      12.962  -0.103   2.498  1.00  0.00           H  
HETATM   86  H18 UNL     1      11.922  -0.011  -0.403  1.00  0.00           H  
HETATM   87  H19 UNL     1      12.245  -1.596   0.487  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.523  -0.912   2.197  1.00  0.00           H  
HETATM   89  H21 UNL     1       9.935  -0.963   0.492  1.00  0.00           H  
HETATM   90  H22 UNL     1      11.036   1.657   1.662  1.00  0.00           H  
HETATM   91  H23 UNL     1      10.122   1.331   0.149  1.00  0.00           H  
HETATM   92  H24 UNL     1       9.116   1.319   3.110  1.00  0.00           H  
HETATM   93  H25 UNL     1       8.878   2.595   1.935  1.00  0.00           H  
HETATM   94  H26 UNL     1       6.863   1.668   2.224  1.00  0.00           H  
HETATM   95  H27 UNL     1       7.365   1.049   0.616  1.00  0.00           H  
HETATM   96  H28 UNL     1       7.205  -0.467   3.329  1.00  0.00           H  
HETATM   97  H29 UNL     1       7.505  -1.791   0.846  1.00  0.00           H  
HETATM   98  H30 UNL     1       5.169   0.188   2.176  1.00  0.00           H  
HETATM   99  H31 UNL     1       5.804  -0.562   0.683  1.00  0.00           H  
HETATM  100  H32 UNL     1       4.807  -3.766  -1.169  1.00  0.00           H  
HETATM  101  H33 UNL     1       5.858  -2.328  -0.813  1.00  0.00           H  
HETATM  102  H34 UNL     1       3.804  -0.941  -0.462  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.833  -1.818  -2.037  1.00  0.00           H  
HETATM  104  H36 UNL     1       2.486  -3.453  -0.188  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.019  -3.568  -0.993  1.00  0.00           H  
HETATM  106  H38 UNL     1      -0.026  -2.566   0.462  1.00  0.00           H  
HETATM  107  H39 UNL     1      -1.054  -0.700  -0.741  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.001  -1.561  -2.296  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.976  -2.639  -1.768  1.00  0.00           H  
HETATM  110  H42 UNL     1      -4.047  -4.268   0.750  1.00  0.00           H  
HETATM  111  H43 UNL     1      -4.498  -1.929   2.340  1.00  0.00           H  
HETATM  112  H44 UNL     1      -6.449  -3.562  -1.754  1.00  0.00           H  
HETATM  113  H45 UNL     1      -5.258  -2.323  -2.102  1.00  0.00           H  
HETATM  114  H46 UNL     1      -4.772  -4.081  -1.693  1.00  0.00           H  
HETATM  115  H47 UNL     1      -4.642  -0.770  -0.293  1.00  0.00           H  
HETATM  116  H48 UNL     1      -6.365  -0.930  -0.651  1.00  0.00           H  
HETATM  117  H49 UNL     1      -5.767  -0.968   1.093  1.00  0.00           H  
HETATM  118  H50 UNL     1      -6.459  -4.489   0.777  1.00  0.00           H  
HETATM  119  H51 UNL     1      -6.671  -2.957   1.685  1.00  0.00           H  
HETATM  120  H52 UNL     1      -8.146  -4.117   2.537  1.00  0.00           H  
HETATM  121  H53 UNL     1     -10.892  -4.685  -2.443  1.00  0.00           H  
HETATM  122  H54 UNL     1     -11.590  -0.807  -0.139  1.00  0.00           H  
HETATM  123  H55 UNL     1      -9.962  -0.249  -0.607  1.00  0.00           H  
HETATM  124  H56 UNL     1     -10.975   1.488  -2.142  1.00  0.00           H  
HETATM  125  H57 UNL     1     -11.901   0.582   1.319  1.00  0.00           H  
HETATM  126  H58 UNL     1     -12.975   1.389   3.478  1.00  0.00           H  
HETATM  127  H59 UNL     1     -13.830   7.151   3.966  1.00  0.00           H  
HETATM  128  H60 UNL     1     -15.377   6.321   3.767  1.00  0.00           H  
HETATM  129  H61 UNL     1     -13.403   6.118  -0.949  1.00  0.00           H  
HETATM  130  H62 UNL     1     -13.684  -0.318   0.105  1.00  0.00           H  
HETATM  131  H63 UNL     1     -15.260   0.976   0.641  1.00  0.00           H  
HETATM  132  H64 UNL     1     -13.384   1.908  -1.958  1.00  0.00           H  
HETATM  133  H65 UNL     1     -16.102   0.685  -2.657  1.00  0.00           H  
HETATM  134  H66 UNL     1     -14.341   2.798  -3.579  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   18   96
CONECT   17   97
CONECT   18   19   98   99
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  100  101
CONECT   23   24  102  103
CONECT   24   25  104
CONECT   25   26   26   27
CONECT   27   28  105  106
CONECT   28   29  107  108
CONECT   29   30  109
CONECT   30   31   31   32
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   36   37
CONECT   35  112  113  114
CONECT   36  115  116  117
CONECT   37   38  118  119
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  120
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  121
CONECT   46   47
CONECT   47   48  122  123
CONECT   48   49   63  124
CONECT   49   50
CONECT   50   51   61  125
CONECT   51   52   60
CONECT   52   53   53  126
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  127  128
CONECT   57   58   58
CONECT   58   59  129
CONECT   59   60   60
CONECT   61   62   63  130
CONECT   62  131
CONECT   63   64  132
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  133
CONECT   68  134
END

HMDB0012477
     RDKit          3D
(3S)-3-Hydroxylinoleoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   15.3728    2.9690   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8751    1.5305   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3444    1.4457   -2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8892    1.9221   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5496    1.2932   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1633    1.3267    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538    1.9662    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766    2.0131    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622    1.2651    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    0.2256    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721   -0.5326    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -0.4099    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    1.0043    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9474    1.4303    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935    0.9410    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4157    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -1.4566    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -0.6417    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.9850    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -2.1667    3.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -3.2798    1.1863 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -2.8475   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -1.9232   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -2.5317   -0.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.8502   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7089   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5118   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.7155   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -2.3303   -0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.5063    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.0842    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -3.1073    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -2.8817    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -2.7834   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -3.1941   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -1.2595    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -3.4173    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462   -3.1197   -0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1249   -3.7769    0.6131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3791   -5.2119    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627   -3.7588    2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4541   -2.8317    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815   -2.7329   -1.5213 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.0908   -2.8965   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4778   -3.9669   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0524   -1.2136   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240   -0.3619   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4953    1.0296   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4484    1.8462   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3981    1.3431    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8775    2.4084    1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1141    2.3030    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5474    3.5008    3.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5873    4.3775    2.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9491    5.7050    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3903    6.4603    3.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8754    6.3080    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4637    5.6378    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1135    4.3396    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1662    3.6759    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4961    0.7365   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469    1.5309    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0084    0.9541   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3359   -0.0754   -2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1191    0.5508   -3.7470 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.7059   -0.1984   -4.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7981    0.5404   -3.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6408    2.1824   -3.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841    3.6178   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1919    3.2230   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    3.0839   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2708    0.7866   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6685    1.3271   -3.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7961    2.0434   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6401    0.3621   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436    1.9496   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6914    3.0533   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488    0.1821   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2107    1.6748    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349    0.8534   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6368    2.4368    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682    3.0892    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    1.6166    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    1.6011    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9618   -0.1034    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9225   -0.0111   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -1.5957    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5234   -0.9125    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -0.9625    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    1.6575    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1217    1.3314    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    1.3187    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    2.5946    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    1.6681    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    1.0487    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -0.4673    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5055   -1.7909    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    0.1884    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.5624    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -3.7655   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -2.3285   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.9409   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -1.8182   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -3.4534   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -3.5685   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -2.5664    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.7004   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.5610   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -2.6395   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -4.2680    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.9293    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -3.5624   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -2.3229   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -4.0808   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.7698   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -0.9299   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.9682    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -4.4891    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706   -2.9571    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1459   -4.1166    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8924   -4.6851   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5896   -0.8070   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9622   -0.2493   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9755    1.4885   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9010    0.5817    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9745    1.3893    3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8303    7.1510    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3766    6.3210    3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4026    6.1176   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6844   -0.3176    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2604    0.9756    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3840    1.9082   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1016    0.6847   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3411    2.7978   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  3
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  9 10  2  3
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 68134  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S)-3-Hydroxy-cis,cis-9,12-octadecadienoyl-CoA	HMDB
(3S)-3-Hydroxy-cis,cis-9,12-octadecadienoyl-coenzyme A	HMDB
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-CoA	HMDB
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-coenzyme A	HMDB
3(S)-Hydroxy-cis,cis-9,12-octadecadienoyl-coenzime a	HMDB
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-CoA	HMDB
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-coenzyme A	HMDB
4-({[({[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-[(3-hydroxyoctadeca-9,12-dienoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₃₉H₆₆N₇O₁₈P₃S

Average Molecular Weight

1045.97

Monoisotopic Molecular Weight

1045.339790481

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadeca-9,12-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

InChI Key

ICMPOMMDSLXBOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012477)
Membrane (HMDB: HMDB0012477)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	2.2	ALOGPS
logP	-0.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	249.6 m³·mol⁻¹	ChemAxon
Polarizability	102.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	257.738	30932474
DeepCCS	[M-H]-	255.913	30932474
DeepCCS	[M-2H]-	289.845	30932474
DeepCCS	[M+Na]+	264.208	30932474
AllCCS	[M+H]+	298.9	32859911
AllCCS	[M+H-H2O]+	299.4	32859911
AllCCS	[M+NH4]+	298.3	32859911
AllCCS	[M+Na]+	298.1	32859911
AllCCS	[M-H]-	308.1	32859911
AllCCS	[M+Na-2H]-	314.2	32859911
AllCCS	[M+HCOO]-	320.9	32859911

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 - (3S)-3-Hydroxylinoleoyl-CoA 10V, Positive-QTOF	splash10-000i-5901120200-e7cf071e82f34908f5dc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 20V, Positive-QTOF	splash10-000i-0912140000-6dcc35a50119cb0a9960	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 40V, Positive-QTOF	splash10-000i-1900010000-e9794137d30dff130111	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 10V, Negative-QTOF	splash10-0059-9660331410-9ae9b79d4b1f40eedeae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 20V, Negative-QTOF	splash10-003r-5920310000-4969cb2165a8d8017939	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-bd123b3257b8ce786982	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 10V, Positive-QTOF	splash10-002b-9000000001-81363bfb687fbd7ecf8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 20V, Positive-QTOF	splash10-01p9-9500000055-a47d052bd587389d6f65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 40V, Positive-QTOF	splash10-000i-0101590000-447fec21f681cad4c6ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 10V, Negative-QTOF	splash10-0006-9000000000-62a361bd7ba1b7124526	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 20V, Negative-QTOF	splash10-056u-9200101230-85e76af10053458ca0d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxylinoleoyl-CoA 40V, Negative-QTOF	splash10-004l-9403703617-2cc10dca6f23739fd309	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

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

FDB029087

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76043726

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE2421

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (3S)-3-Hydroxylinoleoyl-CoA (HMDB0012477)

MOL for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

3D MOL for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

3D SDF for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

3D-SDF for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

PDB for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

3D PDB for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

SMILES for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

INCHI for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

Structure for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

3D Structure for HMDB0012477 ((3S)-3-Hydroxylinoleoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra