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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-04 12:12:49 UTC

Update Date

2022-03-07 02:51:13 UTC

HMDB ID

HMDB0011689

Secondary Accession Numbers

HMDB11689

Metabolite Identification

Common Name

Trans-2,3-dehydrododecanoyl-CoA

Description

Trans-2,3-dehydrododecanoyl-CoA belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Thus, trans-2,3-dehydrododecanoyl-CoA is considered to be a fatty ester lipid molecule. Trans-2,3-dehydrododecanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02241201502D          

 61 63  0  0  1  0            999 V2000
   23.2353   -5.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2353   -7.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4645   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4645   -4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9926   -7.7806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1648   -7.7806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2353   -4.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -5.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5644   -6.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9365   -7.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7795   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7651   -5.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6938   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1514   -4.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2085   -6.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1514   -5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8659   -6.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4636   -8.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7795   -3.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9801   -8.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2665   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9801   -9.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5805   -8.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1523   -6.4532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243   -6.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1523   -7.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7527   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7107   -6.4532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9971   -6.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7107   -7.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3111   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -6.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -6.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8704   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5697   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2834   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9837   -5.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3699   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8704   -7.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   -5.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -5.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332   -6.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187   -7.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 58 57  1  0  0  0  0
 53 54  1  0  0  0  0
 48 58  1  0  0  0  0
 59 58  2  0  0  0  0
 60 49  1  0  0  0  0
 61 60  1  0  0  0  0
M  END

HMDB0011689
     RDKit          3D
Trans-2,3-dehydrododecanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   16.7325    1.0693    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105    0.3821    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828    0.9566   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4205   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616    2.9563   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    2.2231   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928    2.3584    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614    1.6795    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399    0.2052    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -0.5110    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.0112    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.7873    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.2295    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -2.5335    0.1284 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -3.0126   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -2.8170   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -3.6159   -2.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -3.5136   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -2.6723   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -4.5132   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -4.2591   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.9950   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.5611    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -3.3195    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.3115    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.6586   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.6182    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.3679    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -2.6193   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.4233    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.4064   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.7055   -0.2359 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5314    3.0205   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.7313   -1.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    1.3226    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    2.5522    1.2951 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2284    2.9015    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    3.9295    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.1550    0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5876    3.2243    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0457    3.0599    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1736    1.9627   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749    1.5047   -0.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7015    0.1816   -1.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5126   -0.1622   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4897   -1.4822   -2.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6410   -2.0106   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2657   -3.3220   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7798   -4.3860   -2.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849   -3.5648   -0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8808   -2.5604    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2729   -1.3046    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1501   -0.9568   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6587    1.5705    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0187    1.7625    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8729    2.8090    1.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7771    3.8025    1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7213    4.2956    3.1142 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.6393    5.7992    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5107    3.5065    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2076    3.8361    3.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    1.8936    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5344    0.3502    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    1.4442    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146    0.3843    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5607   -0.6967    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146    0.8304   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    0.3694   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7700    2.5168    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1127    3.0347   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7002    2.8661   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0028    4.0188   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587    1.1740   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    2.7346   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    3.4659    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    2.0516    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    2.1514   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    1.8714    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    0.0213   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6498   -0.2859    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867   -1.5907   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439    1.0879    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -4.1151   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036   -2.5481   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.0557   -3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.7420   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -4.3911   -3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -5.5340   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -4.4303   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.3310    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -5.0600   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.4070   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.6371    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    0.3164   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0921    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -2.0814    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -3.4575    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.3443   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.6506   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.6474   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.7092    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.1708    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    0.8480   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    4.7614    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4317    4.1763    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    3.4198   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3322    3.9708   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1350    0.5203   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5690   -5.0055   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3824   -4.5852   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1827   -2.7323    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2729    0.6654    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4239    1.0843    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2814    2.5381    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6138    3.6653    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9643    4.2642    3.3593 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 10 11  2  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
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 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 41107  1  6
 43108  1  6
 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  1
 55114  1  0
 56115  1  1
 60116  1  0
 61117  1  0
M  END


  Mrv0541 02241201502D          

 61 63  0  0  1  0            999 V2000
   23.2353   -5.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2353   -7.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4645   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4645   -4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9926   -7.7806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1648   -7.7806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2353   -4.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -5.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5644   -6.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9365   -7.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7795   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7651   -5.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6938   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1514   -4.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1514   -5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7107   -6.4532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3111   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5741   -6.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0014   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -6.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8704   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5697   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2834   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9837   -5.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3699   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8704   -7.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   -5.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -5.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332   -6.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7187   -7.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8594   -6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 58 57  1  0  0  0  0
 53 54  1  0  0  0  0
 48 58  1  0  0  0  0
 59 58  2  0  0  0  0
 60 49  1  0  0  0  0
 61 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011689

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28?,32-/m1/s1

> <INCHI_KEY>
IRFYVBULXZMEDE-XCFIPPSPSA-N

> <FORMULA>
C33H56N7O17P3S

> <MOLECULAR_WEIGHT>
947.821

> <EXACT_MASS>
947.266623627

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.66332171892614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-2.0424002149663525

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.678771179858151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
219.33720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011689
     RDKit          3D
Trans-2,3-dehydrododecanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   16.7325    1.0693    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105    0.3821    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828    0.9566   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4205   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616    2.9563   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    2.2231   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928    2.3584    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614    1.6795    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399    0.2052    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -0.5110    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.0112    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.7873    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.2295    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -2.5335    0.1284 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -3.0126   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -2.8170   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -3.6159   -2.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -3.5136   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -2.6723   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -4.5132   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -4.2591   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.9950   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.5611    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -3.3195    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.3115    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.6586   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.6182    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.3679    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -2.6193   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.4233    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.4064   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.7055   -0.2359 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5314    3.0205   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.7313   -1.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    1.3226    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    2.5522    1.2951 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2284    2.9015    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0241    3.4659    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    2.0516    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4291    1.8714    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7036   -2.5481   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2475   -0.7092    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.1708    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9643    4.2642    3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      43.373 -10.661   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      43.373 -13.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.934 -10.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.934  -8.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.920 -14.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.374 -14.524   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.373  -8.263   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      44.252  -9.435   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      42.120 -12.233   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.948 -13.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.655  -7.970   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.628 -10.954   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      40.495 -15.723   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      39.483  -8.689   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      39.589 -12.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.483 -10.181   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.950 -11.273   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      43.799 -15.776   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      40.655  -6.451   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      39.163 -16.496   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      37.831 -15.723   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      39.163 -18.041   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.417 -15.163   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      37.618 -12.046   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      36.259 -11.273   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.618 -13.591   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.872 -10.714   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.927 -12.046   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      33.595 -11.273   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.927 -13.591   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      34.181 -10.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.941 -12.046   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.299 -11.273   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      21.605 -12.046   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.937 -11.273   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.269 -12.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.602 -11.273   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.934 -12.046   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      28.293 -11.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.625 -12.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.930 -11.273   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.262 -12.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.703  -9.941   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.557  -9.781   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.625 -13.591   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.293  -9.755   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.937  -9.755   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      17.609 -11.273   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       4.272 -11.273   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.605 -12.043   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.939 -11.273   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.273 -12.043   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.606 -11.273   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.940 -12.043   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.274 -11.273   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.607 -12.043   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.941 -11.273   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.275 -12.043   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.275 -13.583   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.938 -12.043   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.604 -11.273   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   58                                                       
CONECT   49   50   60                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   55   53                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   48   59                                                  
CONECT   59   58                                                            
CONECT   60   49   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0011689
HETATM    1  C1  UNL     1      16.733   1.069   0.835  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.410   0.382   0.761  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.483   0.957  -0.286  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.179   2.421  -0.033  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.262   2.956  -1.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.915   2.223  -1.128  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.193   2.358   0.174  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.861   1.679   0.244  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.940   0.205   0.020  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.657  -0.511   0.112  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.477   0.011   0.358  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.240  -0.787   0.433  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.173  -0.229   0.705  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.286  -2.534   0.128  1.00  0.00           S  
HETATM   15  C13 UNL     1       6.740  -3.013  -1.514  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.720  -2.817  -2.591  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.556  -3.616  -2.386  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.637  -3.514  -1.344  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.680  -2.672  -0.444  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.504  -4.513  -1.309  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.567  -4.259  -0.171  1.00  0.00           C  
HETATM   22  N2  UNL     1       0.884  -2.995  -0.298  1.00  0.00           N  
HETATM   23  C18 UNL     1      -0.034  -2.561   0.700  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.200  -3.319   1.707  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.814  -1.311   0.663  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.484  -0.659  -0.538  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.293  -1.618   0.722  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.528  -2.368   2.046  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.625  -2.619  -0.379  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.183  -0.423   0.724  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.089   0.406  -0.365  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.196   1.706  -0.236  1.00  0.00           P  
HETATM   33  O6  UNL     1      -3.531   3.020  -0.054  1.00  0.00           O  
HETATM   34  O7  UNL     1      -5.038   1.731  -1.718  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.329   1.323   0.952  1.00  0.00           O  
HETATM   36  P2  UNL     1      -6.400   2.552   1.295  1.00  0.00           P  
HETATM   37  O9  UNL     1      -6.228   2.901   2.783  1.00  0.00           O  
HETATM   38  O10 UNL     1      -5.932   3.930   0.422  1.00  0.00           O  
HETATM   39  O11 UNL     1      -8.016   2.155   0.986  1.00  0.00           O  
HETATM   40  C24 UNL     1      -8.588   3.224   0.346  1.00  0.00           C  
HETATM   41  C25 UNL     1     -10.046   3.060   0.002  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.174   1.963  -0.848  1.00  0.00           O  
HETATM   43  C26 UNL     1     -11.475   1.505  -0.646  1.00  0.00           C  
HETATM   44  N3  UNL     1     -11.702   0.182  -1.157  1.00  0.00           N  
HETATM   45  C27 UNL     1     -12.513  -0.162  -2.162  1.00  0.00           C  
HETATM   46  N4  UNL     1     -12.490  -1.482  -2.374  1.00  0.00           N  
HETATM   47  C28 UNL     1     -11.641  -2.011  -1.484  1.00  0.00           C  
HETATM   48  C29 UNL     1     -11.266  -3.322  -1.279  1.00  0.00           C  
HETATM   49  N5  UNL     1     -11.780  -4.386  -2.068  1.00  0.00           N  
HETATM   50  N6  UNL     1     -10.385  -3.565  -0.295  1.00  0.00           N  
HETATM   51  C30 UNL     1      -9.881  -2.560   0.473  1.00  0.00           C  
HETATM   52  N7  UNL     1     -10.273  -1.305   0.239  1.00  0.00           N  
HETATM   53  C31 UNL     1     -11.150  -0.957  -0.723  1.00  0.00           C  
HETATM   54  C32 UNL     1     -11.659   1.571   0.850  1.00  0.00           C  
HETATM   55  O13 UNL     1     -13.019   1.763   1.078  1.00  0.00           O  
HETATM   56  C33 UNL     1     -10.873   2.809   1.202  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.777   3.802   1.516  1.00  0.00           O  
HETATM   58  P3  UNL     1     -11.721   4.296   3.114  1.00  0.00           P  
HETATM   59  O15 UNL     1     -11.639   5.799   3.279  1.00  0.00           O  
HETATM   60  O16 UNL     1     -10.511   3.506   4.005  1.00  0.00           O  
HETATM   61  O17 UNL     1     -13.208   3.836   3.832  1.00  0.00           O  
HETATM   62  H1  UNL     1      16.794   1.894   0.096  1.00  0.00           H  
HETATM   63  H2  UNL     1      17.534   0.350   0.595  1.00  0.00           H  
HETATM   64  H3  UNL     1      16.943   1.444   1.866  1.00  0.00           H  
HETATM   65  H4  UNL     1      14.915   0.384   1.761  1.00  0.00           H  
HETATM   66  H5  UNL     1      15.561  -0.697   0.494  1.00  0.00           H  
HETATM   67  H6  UNL     1      14.915   0.830  -1.291  1.00  0.00           H  
HETATM   68  H7  UNL     1      13.543   0.369  -0.242  1.00  0.00           H  
HETATM   69  H8  UNL     1      13.770   2.517   0.987  1.00  0.00           H  
HETATM   70  H9  UNL     1      15.113   3.035  -0.077  1.00  0.00           H  
HETATM   71  H10 UNL     1      13.700   2.866  -2.093  1.00  0.00           H  
HETATM   72  H11 UNL     1      13.003   4.019  -0.871  1.00  0.00           H  
HETATM   73  H12 UNL     1      12.059   1.174  -1.431  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.349   2.735  -1.959  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.024   3.466   0.334  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.806   2.052   1.044  1.00  0.00           H  
HETATM   77  H16 UNL     1       9.165   2.151  -0.495  1.00  0.00           H  
HETATM   78  H17 UNL     1       9.429   1.871   1.243  1.00  0.00           H  
HETATM   79  H18 UNL     1      10.319   0.021  -1.028  1.00  0.00           H  
HETATM   80  H19 UNL     1      10.650  -0.286   0.713  1.00  0.00           H  
HETATM   81  H20 UNL     1       8.687  -1.591  -0.013  1.00  0.00           H  
HETATM   82  H21 UNL     1       7.444   1.088   0.510  1.00  0.00           H  
HETATM   83  H22 UNL     1       6.967  -4.115  -1.497  1.00  0.00           H  
HETATM   84  H23 UNL     1       7.704  -2.548  -1.835  1.00  0.00           H  
HETATM   85  H24 UNL     1       6.225  -3.056  -3.557  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.427  -1.742  -2.698  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.365  -4.391  -3.123  1.00  0.00           H  
HETATM   88  H27 UNL     1       2.930  -5.534  -1.190  1.00  0.00           H  
HETATM   89  H28 UNL     1       1.906  -4.430  -2.248  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.102  -4.331   0.806  1.00  0.00           H  
HETATM   91  H30 UNL     1       0.788  -5.060  -0.195  1.00  0.00           H  
HETATM   92  H31 UNL     1       1.074  -2.407  -1.130  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.472  -0.637   1.462  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.591   0.316  -0.481  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.547  -2.092   2.447  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.818  -2.081   2.822  1.00  0.00           H  
HETATM   97  H36 UNL     1      -2.498  -3.457   1.899  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.090  -2.344  -1.299  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.333  -3.651  -0.068  1.00  0.00           H  
HETATM  100  H39 UNL     1      -3.726  -2.647  -0.504  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.247  -0.709   0.915  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.905   0.171   1.643  1.00  0.00           H  
HETATM  103  H42 UNL     1      -5.487   0.848  -1.889  1.00  0.00           H  
HETATM  104  H43 UNL     1      -6.141   4.761   0.909  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.432   4.176   0.934  1.00  0.00           H  
HETATM  106  H45 UNL     1      -8.012   3.420  -0.609  1.00  0.00           H  
HETATM  107  H46 UNL     1     -10.332   3.971  -0.569  1.00  0.00           H  
HETATM  108  H47 UNL     1     -12.166   2.249  -1.108  1.00  0.00           H  
HETATM  109  H48 UNL     1     -13.135   0.520  -2.760  1.00  0.00           H  
HETATM  110  H49 UNL     1     -12.569  -5.006  -1.755  1.00  0.00           H  
HETATM  111  H50 UNL     1     -11.382  -4.585  -2.992  1.00  0.00           H  
HETATM  112  H51 UNL     1      -9.183  -2.732   1.260  1.00  0.00           H  
HETATM  113  H52 UNL     1     -11.273   0.665   1.361  1.00  0.00           H  
HETATM  114  H53 UNL     1     -13.424   1.084   1.641  1.00  0.00           H  
HETATM  115  H54 UNL     1     -10.281   2.538   2.109  1.00  0.00           H  
HETATM  116  H55 UNL     1      -9.614   3.665   3.670  1.00  0.00           H  
HETATM  117  H56 UNL     1     -13.964   4.264   3.359  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   11   81
CONECT   11   12   82
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87
CONECT   18   19   19   20
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92
CONECT   23   24   24   25
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39   40
CONECT   40   41  105  106
CONECT   41   42   56  107
CONECT   42   43
CONECT   43   44   54  108
CONECT   44   45   53
CONECT   45   46   46  109
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  110  111
CONECT   50   51   51
CONECT   51   52  112
CONECT   52   53   53
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57  115
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  116
CONECT   61  117
END

HMDB0011689
     RDKit          3D
Trans-2,3-dehydrododecanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   16.7325    1.0693    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105    0.3821    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828    0.9566   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4205   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616    2.9563   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    2.2231   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928    2.3584    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614    1.6795    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399    0.2052    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -0.5110    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.0112    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.7873    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.2295    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -2.5335    0.1284 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -3.0126   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -2.8170   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -3.6159   -2.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -3.5136   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -2.6723   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -4.5132   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -4.2591   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.9950   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.5611    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -3.3195    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.3115    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.6586   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.6182    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.3679    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -2.6193   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.4233    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.4064   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.7055   -0.2359 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5314    3.0205   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.7313   -1.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    1.3226    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    2.5522    1.2951 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2284    2.9015    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    3.9295    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.1550    0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5876    3.2243    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0457    3.0599    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1736    1.9627   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749    1.5047   -0.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7015    0.1816   -1.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5126   -0.1622   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4897   -1.4822   -2.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6410   -2.0106   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2657   -3.3220   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7798   -4.3860   -2.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849   -3.5648   -0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8808   -2.5604    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2729   -1.3046    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1501   -0.9568   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6587    1.5705    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0187    1.7625    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8729    2.8090    1.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7771    3.8025    1.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7213    4.2956    3.1142 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.6393    5.7992    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5107    3.5065    4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2076    3.8361    3.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    1.8936    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5344    0.3502    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    1.4442    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146    0.3843    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5607   -0.6967    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146    0.8304   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    0.3694   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7700    2.5168    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1127    3.0347   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7002    2.8661   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0028    4.0188   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587    1.1740   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    2.7346   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    3.4659    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    2.0516    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9671   -4.1151   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036   -2.5481   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.0557   -3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.7420   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -4.3911   -3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4717   -0.6371    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7257   -2.6474   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.7092    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.1708    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    0.8480   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    4.7614    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4317    4.1763    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    3.4198   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3322    3.9708   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1655    2.2494   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1350    0.5203   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5690   -5.0055   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3824   -4.5852   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1827   -2.7323    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2729    0.6654    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4239    1.0843    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2814    2.5381    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6138    3.6653    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9643    4.2642    3.3593 H   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
trans-2,3-Dehydrododecanoyl-coenzyme A	HMDB

Chemical Formula

C₃₃H₅₆N₇O₁₇P₃S

Average Molecular Weight

947.821

Monoisotopic Molecular Weight

947.266623627

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28?,32-/m1/s1

InChI Key

IRFYVBULXZMEDE-XCFIPPSPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C03221 )

Ontology

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	2.3 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	219.34 m³·mol⁻¹	ChemAxon
Polarizability	90.66 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]+	256.307	30932474
DeepCCS	[M-H]-	254.583	30932474
DeepCCS	[M-2H]-	288.701	30932474
DeepCCS	[M+Na]+	262.729	30932474
AllCCS	[M+H]+	279.6	32859911
AllCCS	[M+H-H2O]+	280.2	32859911
AllCCS	[M+NH4]+	279.0	32859911
AllCCS	[M+Na]+	278.8	32859911
AllCCS	[M-H]-	282.3	32859911
AllCCS	[M+Na-2H]-	287.9	32859911
AllCCS	[M+HCOO]-	294.0	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 - Trans-2,3-dehydrododecanoyl-CoA 10V, Positive-QTOF	splash10-000i-1911100102-848f4feb83c9a910eefa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0931300000-d43eafd128162489ea85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-7f7251d29247078317b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 10V, Negative-QTOF	splash10-0059-3922031304-bf10a55b11a6caf3c6ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 20V, Negative-QTOF	splash10-003r-3901110000-12fc3e35da3fcf7768d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-d26d27a6383d37c1fa2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 10V, Negative-QTOF	splash10-0002-0000000009-983824b3dc4935215fda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 20V, Negative-QTOF	splash10-004j-4200302409-0c27a425d05507057591	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 40V, Negative-QTOF	splash10-00or-3302501905-757767036d02d9e7da11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 10V, Positive-QTOF	splash10-0002-0000000019-af69a666b358b30d70f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 20V, Positive-QTOF	splash10-000i-1901000456-82b2f81fe92b050b4cdb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trans-2,3-dehydrododecanoyl-CoA 40V, Positive-QTOF	splash10-0006-0002900000-e1034929d627103b76e0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB028376

KNApSAcK ID

Not Available

Chemspider ID

4444196

KEGG Compound ID

C03221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280578

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Trans-2,3-dehydrododecanoyl-CoA (HMDB0011689)

MOL for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

3D MOL for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

3D SDF for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

3D-SDF for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

PDB for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

3D PDB for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

SMILES for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

INCHI for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

Structure for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

3D Structure for HMDB0011689 (Trans-2,3-dehydrododecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra