Hmdb loader

Showing metabocard for 3-Hydroxyhexdecanedioyl-CoA (HMDB0013187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:50:38 UTC
Update Date2022-03-07 02:51:28 UTC
HMDB IDHMDB0013187
Secondary Accession Numbers
  • HMDB13187
Metabolite Identification
Common Name3-Hydroxyhexdecanedioyl-CoA
Description3-Hydroxyhexdecanedioyl-CoA is a human metabolite involved in the fatty acid elongation in mitochondria pathway. The enzyme long-chain-3-hydroxyacyl-CoA dehydrogenase catalyzes the conversion of 3-Oxododecanoyl-CoA to (S)-3-Hydroxydodecanoyl-CoA.3-Hydroxyhexdecanedioyl-CoA is an intermediate in fatty acid metabolism, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]; 3-Hydroxyhexdecanedioyl-CoA is an intermediate in fatty acid elongation in mitochondria, the substrate of the enzymes enoyl-CoA hydratase and long-chain-enoyl-CoA hydratase [EC 4.2.1.17-4.2.1.74]. (KEGG).
Structure
Data?1582753099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)


  Mrv0541 02251208182D          

 68 70  0  0  1  0            999 V2000
   19.9242   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8541   -4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   -5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5391   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   -6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6643   -8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9091   -9.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3494   -9.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -10.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0344  -11.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7194  -12.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9643  -13.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4045  -13.9043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7690  -13.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0840  -12.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041  -22.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429  -21.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6936  -23.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749  -23.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551  -21.9654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7787  -21.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9683  -22.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0535  -20.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9538  -21.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3423  -18.4489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974  -17.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544  -18.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6572  -17.0552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2632  -17.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5997  -13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0399  -14.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352  -14.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5061  -14.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9462  -15.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1415  -15.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816  -16.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218  -16.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876  -16.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756  -15.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966  -14.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911  -16.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202  -15.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4840   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1194   -2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 27 20  1  0  0  0  0
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 31 22  1  0  0  0  0
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 67  1  1  0  0  0  0
 68  1  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

HMDB0013187
     RDKit          3D
3-Hydroxyhexdecanedioyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   -4.4231   -2.2266   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.8341   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -0.8246   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.4435    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -1.3131    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -0.9241    2.6602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1707   -0.5307    3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -2.3073    3.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    0.3707    3.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1420   -0.0723    3.4770 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9872    1.1568    3.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -0.9942    4.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8248   -0.8667    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666    0.0575    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9507   -0.6902    0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9372   -1.5638    0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9518   -1.5396   -0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1572   -0.9527    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4093   -0.5943    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6529   -0.0921    1.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2324   -0.1172    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4517    0.2564   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4085    0.8125    0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6998    0.0856   -1.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7841   -0.4430   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4698   -0.7109   -1.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7506   -1.5994   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    0.2628   -0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7327    0.9760   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8287    2.6323   -1.5704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4742    3.0370   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3859    3.2303   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    0.1387   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.4472   -1.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.1259   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.0081   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.2959   -1.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    1.2750   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    0.3813    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    0.3032    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    0.9682    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.5067    1.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.7233    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.3729    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.5684    0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    0.8803    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    1.3663   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    1.5652    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    1.8517    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    2.5389    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.5240    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7031    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    1.3797    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0476    0.7156   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355   -0.6827    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698   -0.7201    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0651    0.0450    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4350   -0.3658   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5716    0.4828   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8267    0.3790   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -0.9908   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8318   -1.6146   -2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009   -0.8634   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4343    0.1588   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782   -1.3173   -4.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.9804   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.5150   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -2.2449   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    0.0080   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -1.8011   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -0.6400   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.5578    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.5125    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -2.9788    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7006   -1.8120    4.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1487    0.6138    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291    0.7130    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944   -1.1582   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1733   -2.5690   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7346   -0.6852    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6900    1.7973    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8075    0.1387    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0532   -0.5511   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3081   -0.2415   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)


  Mrv0541 02251208182D          

 68 70  0  0  1  0            999 V2000
   19.9242   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8541   -4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   -5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5391   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   -6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6643   -8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9091   -9.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3494   -9.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -10.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5997  -13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0399  -14.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352  -14.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9462  -15.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1415  -15.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816  -16.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8966  -14.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1194   -2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 67  1  1  0  0  0  0
 68  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
QNUDSTASHBDCFR-BIOGMENVSA-N

> <FORMULA>
C37H64N7O20P3S

> <MOLECULAR_WEIGHT>
1051.925

> <EXACT_MASS>
1051.313967749

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
102.06280806177001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-14-hydroxy-16-oxohexadecanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-3.046671282589255

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8331057262330877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252158902720574

> <JCHEM_PKA_STRONGEST_BASIC>
5.208076584303262

> <JCHEM_POLAR_SURFACE_AREA>
421.15999999999997

> <JCHEM_REFRACTIVITY>
239.82880000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-14-hydroxy-16-oxohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

HMDB0013187
     RDKit          3D
3-Hydroxyhexdecanedioyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   -4.4231   -2.2266   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.8341   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -0.8246   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.4435    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -1.3131    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -0.9241    2.6602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1707   -0.5307    3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -2.3073    3.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    0.3707    3.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1420   -0.0723    3.4770 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9872    1.1568    3.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -0.9942    4.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8248   -0.8667    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666    0.0575    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9507   -0.6902    0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9372   -1.5638    0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9518   -1.5396   -0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1572   -0.9527    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4093   -0.5943    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6529   -0.0921    1.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2324   -0.1172    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4517    0.2564   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4085    0.8125    0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6998    0.0856   -1.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7841   -0.4430   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5946   -0.8049   -1.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2700   -0.6648   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4698   -0.7109   -1.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7506   -1.5994   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    0.2628   -0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7327    0.9760   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8287    2.6323   -1.5704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4742    3.0370   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838    3.3930   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3859    3.2303   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    0.1387   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.4472   -1.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.1259   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.0081   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.2959   -1.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    1.2750   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    0.3813    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    0.3032    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    0.9682    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.5067    1.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.7233    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.3729    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.5684    0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    0.8803    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    1.3663   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    1.5652    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    1.8517    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    2.5389    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.5240    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7031    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    1.3797    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0476    0.7156   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355   -0.6827    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698   -0.7201    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0651    0.0450    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4350   -0.3658   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5716    0.4828   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8267    0.3790   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -0.9908   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8318   -1.6146   -2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009   -0.8634   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4343    0.1588   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782   -1.3173   -4.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.9804   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.5150   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -2.2449   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    0.0080   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -1.8011   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -0.6400   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.5578    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.5125    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -2.9788    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7006   -1.8120    4.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1487    0.6138    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291    0.7130    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944   -1.1582   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1733   -2.5690   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7346   -0.6852    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6900    1.7973    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8075    0.1387    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0532   -0.5511   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3081   -0.2415   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2199   -2.1613   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2514    0.9182   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765    2.6824   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4807    3.4208   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.1008   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    1.8187   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    2.1975   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.9758   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    2.3152   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8211    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.6158    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.0117    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -1.2969    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.2825    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.6940    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.3805    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    0.9892    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    2.5045    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    2.4028    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084    3.3085    2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.0692    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.1616    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508    1.3380    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -0.2917    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    1.4713    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.4235    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    0.6040   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296    1.3447   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351   -1.2721    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   -1.1510   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8496   -0.3735    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811   -1.7920    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9735   -0.0868    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    1.1492    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6744   -1.4459   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618   -0.1999   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085    0.2327   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9904   -1.7818   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6293   -0.6084   -4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      37.192  -5.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.649  -6.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.604  -7.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.061  -9.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.016 -10.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.473 -11.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.428 -12.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.885 -14.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.840 -15.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.297 -17.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.252 -18.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.709 -19.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.664 -20.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.121 -22.222   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.076 -23.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.533 -24.823   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      32.488 -25.955   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      35.035 -25.163   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.623 -22.561   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      18.114 -41.466   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.880 -40.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.095 -43.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.553 -43.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.410 -41.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.520 -39.745   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      20.474 -42.266   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.585 -41.009   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.900 -39.005   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.441 -38.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.854 -45.011   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.937 -44.022   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      12.980 -39.725   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      18.697 -46.027   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.984 -37.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.238 -45.532   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.029 -35.909   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.915 -42.461   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      21.312 -45.505   0.000  0.00  0.00           N+0
HETATM   39  P   UNK     0      12.228 -38.381   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      13.571 -37.629   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.884 -39.134   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.475 -37.038   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      15.572 -34.438   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      15.115 -32.967   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.102 -34.895   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.043 -33.981   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      16.160 -31.836   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      17.205 -30.705   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.029 -30.791   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.291 -32.881   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.986 -25.615   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.941 -26.746   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      28.439 -26.407   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      27.394 -27.538   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.892 -27.199   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.847 -28.330   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      23.345 -27.990   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      22.300 -29.121   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.797 -28.782   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.752 -29.913   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.707 -31.045   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.884 -30.958   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.621 -28.868   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.340 -27.312   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.757 -30.592   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      27.851 -29.009   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      38.237  -4.009   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      35.690  -4.801   0.000  0.00  0.00           O+0
CONECT    1    2   67   68                                                  
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   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   51                                                       
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20   21   22   27                                                  
CONECT   21   20   24   28                                                  
CONECT   22   20   23   31                                                  
CONECT   23   22   30   26                                                  
CONECT   24   21   25   37                                                  
CONECT   25   24   32   29                                                  
CONECT   26   23   27                                                       
CONECT   27   20   26                                                       
CONECT   28   21   29                                                       
CONECT   29   25   28   34                                                  
CONECT   30   23   38   33                                                  
CONECT   31   22   35                                                       
CONECT   32   25   39                                                       
CONECT   33   30   35                                                       
CONECT   34   29   36                                                       
CONECT   35   31   33                                                       
CONECT   36   34   43                                                       
CONECT   37   24                                                            
CONECT   38   30                                                            
CONECT   39   32   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   44   45   46                                             
CONECT   44   43   47                                                       
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   44   48   49   50                                             
CONECT   48   47   61                                                       
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   52   17                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62   63                                             
CONECT   61   48   60                                                       
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   54                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

COMPND    HMDB0013187
HETATM    1  C1  UNL     1      -4.423  -2.227  -1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.968  -0.834  -1.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.383  -0.825  -1.754  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.908  -0.444   0.231  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.647  -1.313   1.040  1.00  0.00           O  
HETATM    6  P1  UNL     1      -5.611  -0.924   2.660  1.00  0.00           P  
HETATM    7  O2  UNL     1      -4.171  -0.531   3.012  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.961  -2.307   3.581  1.00  0.00           O  
HETATM    9  O4  UNL     1      -6.577   0.371   3.067  1.00  0.00           O  
HETATM   10  P2  UNL     1      -8.142  -0.072   3.477  1.00  0.00           P  
HETATM   11  O5  UNL     1      -8.987   1.157   3.738  1.00  0.00           O  
HETATM   12  O6  UNL     1      -8.154  -0.994   4.868  1.00  0.00           O  
HETATM   13  O7  UNL     1      -8.825  -0.867   2.138  1.00  0.00           O  
HETATM   14  C5  UNL     1      -9.367   0.058   1.244  1.00  0.00           C  
HETATM   15  C6  UNL     1      -9.951  -0.690   0.076  1.00  0.00           C  
HETATM   16  O8  UNL     1     -10.937  -1.564   0.447  1.00  0.00           O  
HETATM   17  C7  UNL     1     -11.952  -1.540  -0.472  1.00  0.00           C  
HETATM   18  N1  UNL     1     -13.157  -0.953   0.090  1.00  0.00           N  
HETATM   19  C8  UNL     1     -13.409  -0.594   1.357  1.00  0.00           C  
HETATM   20  N2  UNL     1     -14.653  -0.092   1.428  1.00  0.00           N  
HETATM   21  C9  UNL     1     -15.232  -0.117   0.203  1.00  0.00           C  
HETATM   22  C10 UNL     1     -16.452   0.256  -0.299  1.00  0.00           C  
HETATM   23  N3  UNL     1     -17.409   0.813   0.599  1.00  0.00           N  
HETATM   24  N4  UNL     1     -16.700   0.086  -1.601  1.00  0.00           N  
HETATM   25  C11 UNL     1     -15.784  -0.443  -2.429  1.00  0.00           C  
HETATM   26  N5  UNL     1     -14.595  -0.805  -1.927  1.00  0.00           N  
HETATM   27  C12 UNL     1     -14.270  -0.665  -0.629  1.00  0.00           C  
HETATM   28  C13 UNL     1     -11.470  -0.711  -1.666  1.00  0.00           C  
HETATM   29  O9  UNL     1     -10.751  -1.599  -2.460  1.00  0.00           O  
HETATM   30  C14 UNL     1     -10.594   0.263  -0.926  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.733   0.976  -1.656  1.00  0.00           O  
HETATM   32  P3  UNL     1      -9.829   2.632  -1.570  1.00  0.00           P  
HETATM   33  O11 UNL     1      -9.474   3.037  -0.140  1.00  0.00           O  
HETATM   34  O12 UNL     1      -8.684   3.393  -2.557  1.00  0.00           O  
HETATM   35  O13 UNL     1     -11.386   3.230  -1.825  1.00  0.00           O  
HETATM   36  C15 UNL     1      -4.175   0.139  -2.043  1.00  0.00           C  
HETATM   37  O14 UNL     1      -4.615   1.447  -1.885  1.00  0.00           O  
HETATM   38  C16 UNL     1      -2.714   0.126  -1.689  1.00  0.00           C  
HETATM   39  O15 UNL     1      -2.166  -1.008  -1.761  1.00  0.00           O  
HETATM   40  N6  UNL     1      -2.028   1.296  -1.310  1.00  0.00           N  
HETATM   41  C17 UNL     1      -0.635   1.275  -0.965  1.00  0.00           C  
HETATM   42  C18 UNL     1      -0.441   0.381   0.230  1.00  0.00           C  
HETATM   43  C19 UNL     1       0.976   0.303   0.686  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.810   0.968   0.047  1.00  0.00           O  
HETATM   45  N7  UNL     1       1.275  -0.507   1.797  1.00  0.00           N  
HETATM   46  C20 UNL     1       2.556  -0.723   2.402  1.00  0.00           C  
HETATM   47  C21 UNL     1       3.589  -1.373   1.567  1.00  0.00           C  
HETATM   48  S1  UNL     1       4.149  -0.568   0.099  1.00  0.00           S  
HETATM   49  C22 UNL     1       5.137   0.880   0.333  1.00  0.00           C  
HETATM   50  O17 UNL     1       5.636   1.366  -0.697  1.00  0.00           O  
HETATM   51  C23 UNL     1       5.436   1.565   1.588  1.00  0.00           C  
HETATM   52  C24 UNL     1       6.905   1.852   1.830  1.00  0.00           C  
HETATM   53  O18 UNL     1       6.938   2.539   3.072  1.00  0.00           O  
HETATM   54  C25 UNL     1       7.649   0.524   2.000  1.00  0.00           C  
HETATM   55  C26 UNL     1       9.094   0.703   2.282  1.00  0.00           C  
HETATM   56  C27 UNL     1       9.929   1.380   1.271  1.00  0.00           C  
HETATM   57  C28 UNL     1      10.048   0.716  -0.061  1.00  0.00           C  
HETATM   58  C29 UNL     1      10.636  -0.683   0.063  1.00  0.00           C  
HETATM   59  C30 UNL     1      11.970  -0.720   0.718  1.00  0.00           C  
HETATM   60  C31 UNL     1      13.065   0.045   0.087  1.00  0.00           C  
HETATM   61  C32 UNL     1      13.435  -0.366  -1.304  1.00  0.00           C  
HETATM   62  C33 UNL     1      14.572   0.483  -1.849  1.00  0.00           C  
HETATM   63  C34 UNL     1      15.827   0.379  -1.011  1.00  0.00           C  
HETATM   64  C35 UNL     1      16.397  -0.991  -0.917  1.00  0.00           C  
HETATM   65  C36 UNL     1      16.832  -1.615  -2.199  1.00  0.00           C  
HETATM   66  C37 UNL     1      17.901  -0.863  -2.841  1.00  0.00           C  
HETATM   67  O19 UNL     1      18.434   0.159  -2.368  1.00  0.00           O  
HETATM   68  O20 UNL     1      18.378  -1.317  -4.092  1.00  0.00           O  
HETATM   69  H1  UNL     1      -5.267  -2.980  -1.461  1.00  0.00           H  
HETATM   70  H2  UNL     1      -3.629  -2.515  -0.753  1.00  0.00           H  
HETATM   71  H3  UNL     1      -4.010  -2.245  -2.482  1.00  0.00           H  
HETATM   72  H4  UNL     1      -6.975   0.008  -1.313  1.00  0.00           H  
HETATM   73  H5  UNL     1      -6.889  -1.801  -1.632  1.00  0.00           H  
HETATM   74  H6  UNL     1      -6.321  -0.640  -2.844  1.00  0.00           H  
HETATM   75  H7  UNL     1      -5.351   0.558   0.334  1.00  0.00           H  
HETATM   76  H8  UNL     1      -3.854  -0.512   0.565  1.00  0.00           H  
HETATM   77  H9  UNL     1      -5.282  -2.979   3.355  1.00  0.00           H  
HETATM   78  H10 UNL     1      -8.701  -1.812   4.800  1.00  0.00           H  
HETATM   79  H11 UNL     1     -10.149   0.614   1.775  1.00  0.00           H  
HETATM   80  H12 UNL     1      -8.529   0.713   0.948  1.00  0.00           H  
HETATM   81  H13 UNL     1      -9.094  -1.158  -0.461  1.00  0.00           H  
HETATM   82  H14 UNL     1     -12.173  -2.569  -0.786  1.00  0.00           H  
HETATM   83  H15 UNL     1     -12.735  -0.685   2.196  1.00  0.00           H  
HETATM   84  H16 UNL     1     -17.690   1.797   0.556  1.00  0.00           H  
HETATM   85  H17 UNL     1     -17.808   0.139   1.313  1.00  0.00           H  
HETATM   86  H18 UNL     1     -16.053  -0.551  -3.465  1.00  0.00           H  
HETATM   87  H19 UNL     1     -12.308  -0.241  -2.207  1.00  0.00           H  
HETATM   88  H20 UNL     1     -10.220  -2.161  -1.845  1.00  0.00           H  
HETATM   89  H21 UNL     1     -11.251   0.918  -0.351  1.00  0.00           H  
HETATM   90  H22 UNL     1      -8.377   2.682  -3.194  1.00  0.00           H  
HETATM   91  H23 UNL     1     -11.481   3.421  -2.770  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.270  -0.101  -3.136  1.00  0.00           H  
HETATM   93  H25 UNL     1      -4.514   1.819  -0.998  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.542   2.197  -1.283  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.009   0.976  -1.822  1.00  0.00           H  
HETATM   96  H28 UNL     1      -0.338   2.315  -0.624  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.080   0.821   1.043  1.00  0.00           H  
HETATM   98  H30 UNL     1      -0.858  -0.616   0.045  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.417  -1.012   2.220  1.00  0.00           H  
HETATM  100  H32 UNL     1       2.384  -1.297   3.354  1.00  0.00           H  
HETATM  101  H33 UNL     1       2.896   0.282   2.778  1.00  0.00           H  
HETATM  102  H34 UNL     1       4.446  -1.694   2.238  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.156  -2.381   1.246  1.00  0.00           H  
HETATM  104  H36 UNL     1       5.098   0.989   2.488  1.00  0.00           H  
HETATM  105  H37 UNL     1       4.834   2.504   1.619  1.00  0.00           H  
HETATM  106  H38 UNL     1       7.323   2.403   1.006  1.00  0.00           H  
HETATM  107  H39 UNL     1       6.308   3.309   2.998  1.00  0.00           H  
HETATM  108  H40 UNL     1       7.196   0.069   2.930  1.00  0.00           H  
HETATM  109  H41 UNL     1       7.387  -0.162   1.193  1.00  0.00           H  
HETATM  110  H42 UNL     1       9.151   1.338   3.223  1.00  0.00           H  
HETATM  111  H43 UNL     1       9.534  -0.292   2.542  1.00  0.00           H  
HETATM  112  H44 UNL     1      10.960   1.471   1.689  1.00  0.00           H  
HETATM  113  H45 UNL     1       9.597   2.424   1.083  1.00  0.00           H  
HETATM  114  H46 UNL     1       9.109   0.604  -0.610  1.00  0.00           H  
HETATM  115  H47 UNL     1      10.730   1.345  -0.682  1.00  0.00           H  
HETATM  116  H48 UNL     1       9.935  -1.272   0.687  1.00  0.00           H  
HETATM  117  H49 UNL     1      10.602  -1.151  -0.941  1.00  0.00           H  
HETATM  118  H50 UNL     1      11.850  -0.373   1.772  1.00  0.00           H  
HETATM  119  H51 UNL     1      12.281  -1.792   0.762  1.00  0.00           H  
HETATM  120  H52 UNL     1      13.974  -0.087   0.748  1.00  0.00           H  
HETATM  121  H53 UNL     1      12.901   1.149   0.089  1.00  0.00           H  
HETATM  122  H54 UNL     1      13.674  -1.446  -1.347  1.00  0.00           H  
HETATM  123  H55 UNL     1      12.562  -0.200  -1.967  1.00  0.00           H  
HETATM  124  H56 UNL     1      14.808   0.233  -2.888  1.00  0.00           H  
HETATM  125  H57 UNL     1      14.249   1.538  -1.810  1.00  0.00           H  
HETATM  126  H58 UNL     1      15.664   0.748   0.025  1.00  0.00           H  
HETATM  127  H59 UNL     1      16.561   1.063  -1.461  1.00  0.00           H  
HETATM  128  H60 UNL     1      15.740  -1.681  -0.321  1.00  0.00           H  
HETATM  129  H61 UNL     1      17.323  -0.900  -0.274  1.00  0.00           H  
HETATM  130  H62 UNL     1      17.216  -2.636  -1.957  1.00  0.00           H  
HETATM  131  H63 UNL     1      15.990  -1.782  -2.908  1.00  0.00           H  
HETATM  132  H64 UNL     1      18.629  -0.608  -4.792  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   36
CONECT    3   72   73   74
CONECT    4    5   75   76
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   77
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   78
CONECT   13   14
CONECT   14   15   79   80
CONECT   15   16   30   81
CONECT   16   17
CONECT   17   18   28   82
CONECT   18   19   27
CONECT   19   20   20   83
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   84   85
CONECT   24   25   25
CONECT   25   26   86
CONECT   26   27   27
CONECT   28   29   30   87
CONECT   29   88
CONECT   30   31   89
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   90
CONECT   35   91
CONECT   36   37   38   92
CONECT   37   93
CONECT   38   39   39   40
CONECT   40   41   94
CONECT   41   42   95   96
CONECT   42   43   97   98
CONECT   43   44   44   45
CONECT   45   46   99
CONECT   46   47  100  101
CONECT   47   48  102  103
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  104  105
CONECT   52   53   54  106
CONECT   53  107
CONECT   54   55  108  109
CONECT   55   56  110  111
CONECT   56   57  112  113
CONECT   57   58  114  115
CONECT   58   59  116  117
CONECT   59   60  118  119
CONECT   60   61  120  121
CONECT   61   62  122  123
CONECT   62   63  124  125
CONECT   63   64  126  127
CONECT   64   65  128  129
CONECT   65   66  130  131
CONECT   66   67   67   68
CONECT   68  132
END
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SMILES for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(O)=O
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INCHI for HMDB0013187 (3-Hydroxyhexdecanedioyl-CoA)

InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC37H64N7O20P3S
Average Molecular Weight1051.925
Monoisotopic Molecular Weight1051.313967749
IUPAC Name16-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-14-hydroxy-16-oxohexadecanoic acid
Traditional Name16-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-14-hydroxy-16-oxohexadecanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1
InChI KeyQNUDSTASHBDCFR-BIOGMENVSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Long-chain fatty acid
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Fatty acid
  • Imidolactam
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Organopnictogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.03 g/LALOGPS
logP0.88ALOGPS
logP-3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area421.16 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity239.83 m³·mol⁻¹ChemAxon
Polarizability102.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+291.67230932474
DeepCCS[M-H]-289.94730932474
DeepCCS[M-2H]-323.98630932474
DeepCCS[M+Na]+298.00230932474
AllCCS[M+H]+296.132859911
AllCCS[M+H-H2O]+296.832859911
AllCCS[M+NH4]+295.432859911
AllCCS[M+Na]+295.232859911
AllCCS[M-H]-302.432859911
AllCCS[M+Na-2H]-308.032859911
AllCCS[M+HCOO]-314.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 10V, Positive-QTOFsplash10-000i-7902120200-a98d8a28075cd55c63432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 20V, Positive-QTOFsplash10-000i-1912250000-e56212b7826c74afca3f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-e1cbb61625cc6cc054392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 10V, Negative-QTOFsplash10-001i-9650320400-e593c9d4fc5646d87ae52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 20V, Negative-QTOFsplash10-001i-5910310100-6118f82e0de9c15d86852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-44cf5c91d47fa9e4cef72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 10V, Negative-QTOFsplash10-0ue9-9000000000-bcb199c1a5dde077ebee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 20V, Negative-QTOFsplash10-001i-9010000000-82c40a91d88bde6362522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 40V, Negative-QTOFsplash10-0v00-6221200109-8fd60aec32efa5b95e5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 10V, Positive-QTOFsplash10-0gc9-9200000000-d725206ec1b7d7e2a3ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 20V, Positive-QTOFsplash10-00kr-9600000000-cf7e08f4f775fea8bc4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhexdecanedioyl-CoA 40V, Positive-QTOFsplash10-0002-1101190000-90a41717b97cb14a93632021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029322
KNApSAcK IDNot Available
Chemspider ID35032587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481644
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.