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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:15 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012473

Secondary Accession Numbers

HMDB12473

Metabolite Identification

Common Name

(3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA

Description

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-hydroxyhexadeca-7,10-dienoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on 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-hydroxyhexadeca-7,10-dienoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid.

Structure

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


  Mrv1652305161801112D          

 66 68  0  0  0  0            999 V2000
  -24.0479    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3334    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3334    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6190    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6190    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9045    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9045    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1900    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4755    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7611    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6177    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7598    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3308    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6164    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    4.2676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.5225    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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  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
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 49 44  1  0  0  0  0
 57 53  1  0  0  0  0
 61 56  1  0  0  0  0
 63 37  1  0  0  0  0
 64 40  1  0  0  0  0
 65 51  1  0  0  0  0
 66 51  1  0  0  0  0
M  END

HMDB0012473
     RDKit          3D
(3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
   18.1028   -0.2225    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3982    0.3983    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5227    1.5281    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7857    2.2019   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8802    3.3268    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8597    2.7584    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672    2.8710    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    2.3005    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774    1.2654    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0092    0.9739   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.0353   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259   -0.7037    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -1.7733   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -1.2474   -1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554   -2.3792   -2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.2999   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -0.9318   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.1767   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -2.5601   -0.4521 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -3.2409    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -2.6222    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -1.3025    1.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.1009    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -2.0657   -0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.2562   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.2119   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -0.6726   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.8423   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.2270   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.7110   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.9049   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -1.0172   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.9441   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.6924    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.2595   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    0.8700   -0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    2.3180   -0.9068 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8346    3.3851   -0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    2.2478   -2.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    2.7726   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593    2.3373    1.4408 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8447    1.9439    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574    3.6623    2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    0.9739    1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0581    0.7415    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9064   -0.4813    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7096   -0.4075    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8803   -1.0645    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0243   -0.1927    1.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9646    1.1330    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1948    1.6747    1.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0540    0.6774    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4428    0.6454    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1920    1.8589    1.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0076   -0.5321    1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3000   -1.6675    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9650   -1.6321    1.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3349   -0.4905    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6686   -1.8758    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7941   -2.0796   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6546   -0.9760   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3122   -0.1457   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0243   -0.1191   -2.7400 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1160   -1.2495   -3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5051   -0.3996   -3.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    1.3734   -3.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3398   -1.2967    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0677    0.3108    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4508   -0.0788    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1054    0.7589   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7185   -0.3811    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8448    1.1512    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948    2.2742    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4755    2.5373   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.4500   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    3.8028   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5167    4.0231    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058    2.2705    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    3.3743    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591    3.1069    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    1.9140    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    0.7301    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108    1.5144   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9972   -0.8093   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8454    0.4586   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7697   -1.2505    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5499    0.0320    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3224   -2.4792   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338   -2.2696   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.8090   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -2.6268   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.0495   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    0.5790   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -4.3556    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -3.2247   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.6099    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -3.2843    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.4489    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8547    0.6828    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7941   -1.1732    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -2.6799   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.3556   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -2.7013   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -2.4629    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -1.3159   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1485   -0.3926    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.5704    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.0501   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.8929   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4693    4.4687    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3921    0.5082   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1322   -1.2810    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0469   -1.7998    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
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 11 12  1  0
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 30104  1  0
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 66128  1  0
M  END


  Mrv1652305161801112D          

 66 68  0  0  0  0            999 V2000
  -24.0479    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3334    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3334    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6190    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6190    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9045    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9045    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1900    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 39 40  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
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 61 62  1  0  0  0  0
 49 44  1  0  0  0  0
 57 53  1  0  0  0  0
 61 56  1  0  0  0  0
 63 37  1  0  0  0  0
 64 40  1  0  0  0  0
 65 51  1  0  0  0  0
 66 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012473

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCC(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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h8-9,11-12,23-26,30-32,36,45,48-49H,4-7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)

> <INCHI_KEY>
FODZOBVFWXSQFM-UHFFFAOYSA-N

> <FORMULA>
C37H62N7O18P3S

> <MOLECULAR_WEIGHT>
1017.92

> <EXACT_MASS>
1017.308490352

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
99.35162015250538

> <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-hydroxyhexadeca-7,10-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
-1.3563450014812946

> <ALOGPS_LOGS>
-2.83

> <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>
240.39660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyhexadeca-7,10-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012473
     RDKit          3D
(3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
   18.1028   -0.2225    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3982    0.3983    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5227    1.5281    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7857    2.2019   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8802    3.3268    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8597    2.7584    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
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HETATM   41  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.458   8.442   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   63                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42   64                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   44                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   65   66                                             
CONECT   52   51                                                            
CONECT   53   46   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   53                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   56                                                  
CONECT   62   61                                                            
CONECT   63   37                                                            
CONECT   64   40                                                            
CONECT   65   51                                                            
CONECT   66   51                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0012473
HETATM    1  C1  UNL     1      18.103  -0.223   1.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.398   0.398   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.523   1.528   0.977  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.786   2.202  -0.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.880   3.327   0.352  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.860   2.758   1.291  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.567   2.871   1.009  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.567   2.301   1.949  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.777   1.265   1.250  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.009   0.974  -0.002  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.285  -0.035  -0.781  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.226  -0.704   0.055  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.508  -1.773  -0.763  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.835  -1.247  -1.975  1.00  0.00           C  
HETATM   15  O1  UNL     1       7.255  -2.379  -2.619  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.706  -0.300  -1.733  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.587  -0.932  -1.005  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.627  -0.177  -0.803  1.00  0.00           O  
HETATM   19  S1  UNL     1       5.539  -2.560  -0.452  1.00  0.00           S  
HETATM   20  C17 UNL     1       4.022  -3.241   0.164  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.433  -2.622   1.375  1.00  0.00           C  
HETATM   22  N1  UNL     1       2.959  -1.302   1.159  1.00  0.00           N  
HETATM   23  C19 UNL     1       1.876  -1.101   0.247  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.359  -2.066  -0.351  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.352   0.256  -0.004  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.317   0.212  -1.115  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.791  -0.673  -0.773  1.00  0.00           N  
HETATM   28  C22 UNL     1      -1.835  -0.842  -1.693  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.797  -0.227  -2.811  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.983  -1.711  -1.420  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.688  -1.905  -2.628  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.961  -1.017  -0.474  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.158  -1.944  -0.228  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.318  -0.692   0.851  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.420   0.259  -1.126  1.00  0.00           C  
HETATM   36  O6  UNL     1      -5.304   0.870  -0.244  1.00  0.00           O  
HETATM   37  P1  UNL     1      -5.857   2.318  -0.907  1.00  0.00           P  
HETATM   38  O7  UNL     1      -4.835   3.385  -0.510  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.039   2.248  -2.567  1.00  0.00           O  
HETATM   40  O9  UNL     1      -7.325   2.773  -0.190  1.00  0.00           O  
HETATM   41  P2  UNL     1      -7.259   2.337   1.441  1.00  0.00           P  
HETATM   42  O10 UNL     1      -5.845   1.944   1.819  1.00  0.00           O  
HETATM   43  O11 UNL     1      -7.757   3.662   2.359  1.00  0.00           O  
HETATM   44  O12 UNL     1      -8.223   0.974   1.677  1.00  0.00           O  
HETATM   45  C28 UNL     1      -9.058   0.742   0.582  1.00  0.00           C  
HETATM   46  C29 UNL     1      -9.906  -0.481   0.832  1.00  0.00           C  
HETATM   47  O13 UNL     1     -10.710  -0.408   1.902  1.00  0.00           O  
HETATM   48  C30 UNL     1     -11.880  -1.064   1.632  1.00  0.00           C  
HETATM   49  N3  UNL     1     -13.024  -0.193   1.567  1.00  0.00           N  
HETATM   50  C31 UNL     1     -12.965   1.133   1.348  1.00  0.00           C  
HETATM   51  N4  UNL     1     -14.195   1.675   1.342  1.00  0.00           N  
HETATM   52  C32 UNL     1     -15.054   0.677   1.559  1.00  0.00           C  
HETATM   53  C33 UNL     1     -16.443   0.645   1.655  1.00  0.00           C  
HETATM   54  N5  UNL     1     -17.192   1.859   1.505  1.00  0.00           N  
HETATM   55  N6  UNL     1     -17.008  -0.532   1.884  1.00  0.00           N  
HETATM   56  C34 UNL     1     -16.300  -1.667   2.021  1.00  0.00           C  
HETATM   57  N7  UNL     1     -14.965  -1.632   1.928  1.00  0.00           N  
HETATM   58  C35 UNL     1     -14.335  -0.491   1.701  1.00  0.00           C  
HETATM   59  C36 UNL     1     -11.669  -1.876   0.377  1.00  0.00           C  
HETATM   60  O14 UNL     1     -12.794  -2.080  -0.368  1.00  0.00           O  
HETATM   61  C37 UNL     1     -10.655  -0.976  -0.313  1.00  0.00           C  
HETATM   62  O15 UNL     1     -11.312  -0.146  -1.130  1.00  0.00           O  
HETATM   63  P3  UNL     1     -11.024  -0.119  -2.740  1.00  0.00           P  
HETATM   64  O16 UNL     1     -10.116  -1.249  -3.247  1.00  0.00           O  
HETATM   65  O17 UNL     1     -12.505  -0.400  -3.528  1.00  0.00           O  
HETATM   66  O18 UNL     1     -10.479   1.373  -3.326  1.00  0.00           O  
HETATM   67  H1  UNL     1      18.340  -1.297   1.461  1.00  0.00           H  
HETATM   68  H2  UNL     1      19.068   0.311   1.830  1.00  0.00           H  
HETATM   69  H3  UNL     1      17.451  -0.079   2.537  1.00  0.00           H  
HETATM   70  H4  UNL     1      18.105   0.759  -0.293  1.00  0.00           H  
HETATM   71  H5  UNL     1      16.719  -0.381   0.010  1.00  0.00           H  
HETATM   72  H6  UNL     1      15.845   1.151   1.759  1.00  0.00           H  
HETATM   73  H7  UNL     1      17.195   2.274   1.459  1.00  0.00           H  
HETATM   74  H8  UNL     1      16.476   2.537  -0.946  1.00  0.00           H  
HETATM   75  H9  UNL     1      15.068   1.450  -0.595  1.00  0.00           H  
HETATM   76  H10 UNL     1      14.376   3.803  -0.507  1.00  0.00           H  
HETATM   77  H11 UNL     1      15.517   4.023   0.934  1.00  0.00           H  
HETATM   78  H12 UNL     1      14.206   2.270   2.175  1.00  0.00           H  
HETATM   79  H13 UNL     1      12.250   3.374   0.109  1.00  0.00           H  
HETATM   80  H14 UNL     1      10.859   3.107   2.283  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.082   1.914   2.859  1.00  0.00           H  
HETATM   82  H16 UNL     1       9.986   0.730   1.779  1.00  0.00           H  
HETATM   83  H17 UNL     1      11.811   1.514  -0.541  1.00  0.00           H  
HETATM   84  H18 UNL     1      10.997  -0.809  -1.180  1.00  0.00           H  
HETATM   85  H19 UNL     1       9.845   0.459  -1.674  1.00  0.00           H  
HETATM   86  H20 UNL     1       9.770  -1.251   0.869  1.00  0.00           H  
HETATM   87  H21 UNL     1       8.550   0.032   0.487  1.00  0.00           H  
HETATM   88  H22 UNL     1       9.322  -2.479  -1.100  1.00  0.00           H  
HETATM   89  H23 UNL     1       7.834  -2.270  -0.088  1.00  0.00           H  
HETATM   90  H24 UNL     1       8.574  -0.809  -2.703  1.00  0.00           H  
HETATM   91  H25 UNL     1       7.811  -2.627  -3.387  1.00  0.00           H  
HETATM   92  H26 UNL     1       6.314   0.049  -2.725  1.00  0.00           H  
HETATM   93  H27 UNL     1       7.020   0.579  -1.111  1.00  0.00           H  
HETATM   94  H28 UNL     1       4.141  -4.356   0.359  1.00  0.00           H  
HETATM   95  H29 UNL     1       3.254  -3.225  -0.669  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.200  -2.610   2.210  1.00  0.00           H  
HETATM   97  H31 UNL     1       2.599  -3.284   1.745  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.367  -0.449   1.640  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.155   0.914  -0.346  1.00  0.00           H  
HETATM  100  H34 UNL     1       0.855   0.683   0.916  1.00  0.00           H  
HETATM  101  H35 UNL     1       0.834  -0.134  -2.041  1.00  0.00           H  
HETATM  102  H36 UNL     1      -0.101   1.203  -1.305  1.00  0.00           H  
HETATM  103  H37 UNL     1      -0.794  -1.173   0.127  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.735  -2.680  -0.984  1.00  0.00           H  
HETATM  105  H39 UNL     1      -3.288  -1.356  -3.341  1.00  0.00           H  
HETATM  106  H40 UNL     1      -5.146  -2.701  -1.025  1.00  0.00           H  
HETATM  107  H41 UNL     1      -5.078  -2.463   0.740  1.00  0.00           H  
HETATM  108  H42 UNL     1      -6.085  -1.316  -0.286  1.00  0.00           H  
HETATM  109  H43 UNL     1      -2.632   0.152   0.725  1.00  0.00           H  
HETATM  110  H44 UNL     1      -4.149  -0.393   1.551  1.00  0.00           H  
HETATM  111  H45 UNL     1      -2.811  -1.570   1.280  1.00  0.00           H  
HETATM  112  H46 UNL     1      -5.019   0.050  -2.058  1.00  0.00           H  
HETATM  113  H47 UNL     1      -3.581   0.893  -1.443  1.00  0.00           H  
HETATM  114  H48 UNL     1      -6.454   1.375  -2.811  1.00  0.00           H  
HETATM  115  H49 UNL     1      -7.469   4.469   1.865  1.00  0.00           H  
HETATM  116  H50 UNL     1      -9.661   1.661   0.463  1.00  0.00           H  
HETATM  117  H51 UNL     1      -8.392   0.508  -0.271  1.00  0.00           H  
HETATM  118  H52 UNL     1      -9.132  -1.281   1.088  1.00  0.00           H  
HETATM  119  H53 UNL     1     -12.047  -1.800   2.455  1.00  0.00           H  
HETATM  120  H54 UNL     1     -12.059   1.739   1.190  1.00  0.00           H  
HETATM  121  H55 UNL     1     -17.708   2.324   2.261  1.00  0.00           H  
HETATM  122  H56 UNL     1     -17.212   2.294   0.560  1.00  0.00           H  
HETATM  123  H57 UNL     1     -16.853  -2.586   2.207  1.00  0.00           H  
HETATM  124  H58 UNL     1     -11.196  -2.860   0.596  1.00  0.00           H  
HETATM  125  H59 UNL     1     -13.002  -3.030  -0.565  1.00  0.00           H  
HETATM  126  H60 UNL     1      -9.978  -1.622  -0.953  1.00  0.00           H  
HETATM  127  H61 UNL     1     -12.654  -1.328  -3.768  1.00  0.00           H  
HETATM  128  H62 UNL     1     -10.930   1.634  -4.142  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7    7   78
CONECT    7    8   79
CONECT    8    9   80   81
CONECT    9   10   10   82
CONECT   10   11   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   88   89
CONECT   14   15   16   90
CONECT   15   91
CONECT   16   17   92   93
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   98
CONECT   23   24   24   25
CONECT   25   26   99  100
CONECT   26   27  101  102
CONECT   27   28  103
CONECT   28   29   29   30
CONECT   30   31   32  104
CONECT   31  105
CONECT   32   33   34   35
CONECT   33  106  107  108
CONECT   34  109  110  111
CONECT   35   36  112  113
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  114
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  115
CONECT   44   45
CONECT   45   46  116  117
CONECT   46   47   61  118
CONECT   47   48
CONECT   48   49   59  119
CONECT   49   50   58
CONECT   50   51   51  120
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  121  122
CONECT   55   56   56
CONECT   56   57  123
CONECT   57   58   58
CONECT   59   60   61  124
CONECT   60  125
CONECT   61   62  126
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  127
CONECT   66  128
END

HMDB0012473
     RDKit          3D
(3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
   18.1028   -0.2225    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3982    0.3983    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5227    1.5281    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7857    2.2019   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8802    3.3268    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8597    2.7584    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672    2.8710    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    2.3005    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774    1.2654    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyhexadeca-7,10-dienoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	Generator
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-hydroxyhexadeca-7,10-dienoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	Generator
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-hydroxyhexadeca-7,10-dienoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid	Generator
(3S)-3-Hydroxy-cis,cis-hexadeca-7,10-dienoyl-CoA	HMDB
(3S)-3-Hydroxy-cis,cis-hexadeca-7,10-dienoyl-coenzyme A	HMDB
(3S)-3-Hydroxy-`cis,cis`-7,10-hexadecadienoyl-CoA	HMDB
(3S)-3-Hydroxy-`cis,cis`-7,10-hexadecadienoyl-coenzyme A	HMDB
3(S)-Hydroxy-7Z,10Z-hexadecadienoyl-CoA	HMDB
3(S)-Hydroxy-7Z,10Z-hexadecadienoyl-coenzyme A	HMDB
3(S)-Hydroxy-cis,cis-7,10-hexadecadienoyl-CoA	HMDB
3(S)-Hydroxy-cis,cis-7,10-hexadecadienoyl-coenzime a	HMDB
3(S)-Hydroxy-cis,cis-7,10-hexadecadienoyl-coenzyme A	HMDB

Chemical Formula

C₃₇H₆₂N₇O₁₈P₃S

Average Molecular Weight

1017.92

Monoisotopic Molecular Weight

1017.308490352

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyhexadeca-7,10-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-hydroxyhexadeca-7,10-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=CCCCC(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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h8-9,11-12,23-26,30-32,36,45,48-49H,4-7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)

InChI Key

FODZOBVFWXSQFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Phosphoric acid ester
Oxolane
Heteroaromatic compound
Azole
Imidazole
Carbothioic s-ester
Amino acid or derivatives
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Primary amine
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012473)
Membrane (HMDB: HMDB0012473)

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	2.67 g/L	ALOGPS
logP	1.71	ALOGPS
logP	-1.4	ChemAxon
logS	-2.8	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	32	ChemAxon
Refractivity	240.4 m³·mol⁻¹	ChemAxon
Polarizability	99.35 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]+	246.092	30932474
DeepCCS	[M-H]-	244.267	30932474
DeepCCS	[M-2H]-	278.092	30932474
DeepCCS	[M+Na]+	251.869	30932474
AllCCS	[M+H]+	293.0	32859911
AllCCS	[M+H-H2O]+	293.6	32859911
AllCCS	[M+NH4]+	292.4	32859911
AllCCS	[M+Na]+	292.3	32859911
AllCCS	[M-H]-	301.2	32859911
AllCCS	[M+Na-2H]-	307.3	32859911
AllCCS	[M+HCOO]-	313.9	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-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 10V, Positive-QTOF	splash10-000i-4903010201-6780ccff621129621432	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 20V, Positive-QTOF	splash10-000i-0913130000-d1fbbdf0cc87f25ee86b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 40V, Positive-QTOF	splash10-000i-1900010000-9ba4c20c78db082a0a6c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 10V, Negative-QTOF	splash10-017j-8981342513-e0d0458c00b4d5ead4d4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 20V, Negative-QTOF	splash10-001i-3921201001-0039b750c6779df20691	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-ca3fc8e4d7dcf8454acc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 10V, Positive-QTOF	splash10-0gb9-9000000011-36be3f456b97d73841c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 20V, Positive-QTOF	splash10-0f80-4501000069-98ff21db1ab80b75e491	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 40V, Positive-QTOF	splash10-03di-0202790000-05bc1e9eacceed7ac8aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 10V, Negative-QTOF	splash10-014i-9000000001-205014a9779e1c7371f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 20V, Negative-QTOF	splash10-0691-9300201346-05902d230ee7770f97d0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA 40V, Negative-QTOF	splash10-016v-4202402409-d878c66182130f3dc799	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

Not Available

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

76043720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE2418

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-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA (HMDB0012473)

MOL for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

3D MOL for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

3D SDF for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

3D-SDF for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

PDB for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

3D PDB for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

SMILES for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

INCHI for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

Structure for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

3D Structure for HMDB0012473 ((3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra