Hmdb loader

Showing metabocard for 3-Oxooctadecanoyl-CoA (HMDB0006498)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 12:20:13 UTC
Update Date2022-03-07 02:49:32 UTC
HMDB IDHMDB0006498
Secondary Accession Numbers
  • HMDB06498
Metabolite Identification
Common Name3-Oxooctadecanoyl-CoA
Description3-Oxooctadecanoyl-CoA is a metabolite intermediate in the microsomal fatty acid chain elongation system. Microsomal electron-transport components NADPH-cytochrome P450 reductase (EC 1.6.2.4) and cytochrome b5 (EC 1.6.2.2) participate in the conversion from 3-Oxooctadecanoyl-CoA to beta-hydroxystearoyl-CoA, the first reductive step of the microsomal chain elongating system initiated by NADPH. (PMID: 6404652 ).
Structure
Data?1582752387
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006498 (3-Oxooctadecanoyl-CoA)


  Mrv1652305171806022D          

 68 70  0  0  0  0            999 V2000
  -27.2006    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4862    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7717    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0572    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3427    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6283    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9138    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1993    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4849    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7704    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0559    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3414    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6270    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9125    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1980    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7691    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0546    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0546    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3401    8.0346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6257    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9112    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1967    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7678    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0533    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3389    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    7.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    6.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    6.9170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    6.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    7.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    7.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    9.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    8.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 65 60  1  0  0  0  0
 67 39  1  0  0  0  0
 68 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006498 (3-Oxooctadecanoyl-CoA)

HMDB0006498
     RDKit          3D
3-Oxooctadecanoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
   15.4182    0.7018    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647    0.8037    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6657   -0.5274    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3157   -0.4482   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5903   -0.3363   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5280    0.5766   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    0.3534   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6318   -0.9840   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3520   -1.4000   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885   -0.6963   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    0.6852   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    1.0808   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    2.4400   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028    2.6730    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219    1.9115    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.4619    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752   -0.0992    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.4192    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -1.8327    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864   -2.1071    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -3.1519    0.9918 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.7317    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.1555   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.8718   -1.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.9912   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -0.3969    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.7704   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    0.0838   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.3113   -0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.0506    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.5107    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.3599   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    2.0711    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    0.2252   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9731   -0.1728   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    0.7138   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    1.0732    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    1.5920    0.6722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7772    2.9714    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6078    0.5498    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    1.5797   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    0.3072   -1.2478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2802    0.0293   -2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8156   -1.0721   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.6848   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8362   -0.1885   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2232    0.2744   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1533   -0.5358   -1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7687   -1.3319   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1087   -0.7727   -0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7291    0.2102   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9502    0.4170   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1460   -0.4364    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2167   -0.6189    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4042    0.1330    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0846   -1.5877    2.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9563   -2.3049    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9133   -2.1171    1.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9813   -1.1719    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0435   -1.2097    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1312   -2.2746    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3410    0.1197    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8939    1.1544    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9498    1.8363    2.3056 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.4567    1.7550    1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1527    0.8848    3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4028    3.3975    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    1.5981    3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382    0.7036    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   -0.1830    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1499    1.3561    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7099    1.4140    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117   -0.8881    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8446   -1.2995    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0810    0.4324   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0686   -1.3242   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -0.1525   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046   -1.4336   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3758    0.6467   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8030    1.6344   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    1.1123   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452    0.4973   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378   -1.0357   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   -1.8025   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1591   -2.5117   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507   -1.4841   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -1.3349   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   -0.6911   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056    1.4279   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    0.7892    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    1.0918   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.3171   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    2.6520   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    3.2174   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724    3.7637    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1010    2.2356    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029    2.2907    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2445   -1.9688    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.6685    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.2346   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -2.9111   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.3603   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.2174   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.7345   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.0258    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.4010    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68136  1  0
M  END
Download

3D SDF for HMDB0006498 (3-Oxooctadecanoyl-CoA)


  Mrv1652305171806022D          

 68 70  0  0  0  0            999 V2000
  -27.2006    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4862    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7717    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0572    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3427    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6283    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9138    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1993    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4849    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7704    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0559    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3414    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6270    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1980    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0546    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0546    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3401    8.0346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6257    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9112    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1967    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7678    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0533    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3389    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    7.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    6.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    6.9170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    6.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    7.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    7.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    9.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    8.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 67 39  1  0  0  0  0
 68 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006498

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

> <INCHI_KEY>
LGOGWHDPDVAUNY-UHFFFAOYSA-N

> <FORMULA>
C39H68N7O18P3S

> <MOLECULAR_WEIGHT>
1047.99

> <EXACT_MASS>
1047.355440546

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
105.03702777964887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
0.8201633469232622

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207304490206

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787809470024

> <JCHEM_PKA_STRONGEST_BASIC>
4.006052759164211

> <JCHEM_POLAR_SURFACE_AREA>
380.69999999999993

> <JCHEM_REFRACTIVITY>
246.54310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006498 (3-Oxooctadecanoyl-CoA)

HMDB0006498
     RDKit          3D
3-Oxooctadecanoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
   15.4182    0.7018    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647    0.8037    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6657   -0.5274    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3157   -0.4482   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5903   -0.3363   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5280    0.5766   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    0.3534   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6318   -0.9840   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3520   -1.4000   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885   -0.6963   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    0.6852   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    1.0808   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    2.4400   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028    2.6730    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219    1.9115    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.4619    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752   -0.0992    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.4192    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -1.8327    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864   -2.1071    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -3.1519    0.9918 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.7317    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.1555   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.8718   -1.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.9912   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -0.3969    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.7704   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    0.0838   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.3113   -0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.0506    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.5107    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.3599   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    2.0711    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    0.2252   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.9216    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.1728   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    0.7138   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    1.0732    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    1.5920    0.6722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7772    2.9714    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6078    0.5498    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    1.5797   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    0.3072   -1.2478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2802    0.0293   -2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8156   -1.0721   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.6848   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8362   -0.1885   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2232    0.2744   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1533   -0.5358   -1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7687   -1.3319   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1087   -0.7727   -0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7291    0.2102   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9502    0.4170   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1460   -0.4364    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2167   -0.6189    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4042    0.1330    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0846   -1.5877    2.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9563   -2.3049    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9133   -2.1171    1.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9813   -1.1719    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0435   -1.2097    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1312   -2.2746    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3410    0.1197    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8939    1.1544    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9498    1.8363    2.3056 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.4567    1.7550    1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1527    0.8848    3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4028    3.3975    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    1.5981    3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382    0.7036    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   -0.1830    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1499    1.3561    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7099    1.4140    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117   -0.8881    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8446   -1.2995    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0810    0.4324   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0686   -1.3242   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -0.1525   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046   -1.4336   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3758    0.6467   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8030    1.6344   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    1.1123   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452    0.4973   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378   -1.0357   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   -1.8025   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1591   -2.5117   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507   -1.4841   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -1.3349   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   -0.6911   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056    1.4279   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    0.7892    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    1.0918   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.3171   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    2.6520   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    3.2174   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724    3.7637    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451    2.5528    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    2.2356    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029    2.2907    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -0.1720    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -0.1156    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.9688    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.6685    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.2346   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -2.9111   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.3603   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.2174   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.7345   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006498 (3-Oxooctadecanoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -50.774  14.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -49.441  14.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.107  14.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -46.773  14.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -45.440  14.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -44.106  14.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -42.772  14.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -41.439  14.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -40.105  14.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -38.771  14.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -37.438  14.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -36.104  14.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -34.770  14.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -33.437  14.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.103  14.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.769  14.228   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -30.769  12.688   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -29.436  14.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.102  14.228   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -28.102  12.688   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0     -26.768  14.998   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0     -25.435  14.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.101  14.998   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -22.767  14.228   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -21.434  14.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -21.434  16.538   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -20.100  14.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.766  14.998   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -17.433  14.228   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -16.099  14.998   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.099  16.538   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.765  14.228   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.765  12.688   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.431  14.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.661  13.664   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.201  16.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.098  15.768   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.764  14.998   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -9.430  15.768   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -8.660  14.434   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.097  16.538   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      -6.763  15.768   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      -7.533  14.434   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.429  14.998   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.096  15.768   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.762  14.998   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.355  15.624   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.325  14.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.095  13.146   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.468  11.739   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.601  13.466   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.746  12.436   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      -5.210  12.912   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      -4.734  14.376   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.686  11.447   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.675  13.388   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0       1.207  14.641   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       2.237  13.496   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       3.644  14.123   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       3.483  15.654   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.977  15.974   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       1.501  17.439   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       2.531  18.583   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       4.038  18.263   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       4.514  16.799   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       6.020  16.478   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0     -10.200  17.102   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -5.993  17.102   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   67                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   68                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   46                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   48   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   57                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   60                                                  
CONECT   66   65                                                            
CONECT   67   39                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0006498 (3-Oxooctadecanoyl-CoA)

COMPND    HMDB0006498
HETATM    1  C1  UNL     1      15.418   0.702   2.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.165   0.804   1.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.666  -0.527   0.974  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.316  -0.448  -0.349  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.590  -0.336  -1.607  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.528   0.577  -1.959  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.142   0.353  -1.364  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.632  -0.984  -1.789  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.352  -1.400  -1.240  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.089  -0.696  -1.458  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.903   0.685  -0.954  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.446   1.081  -1.281  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.093   2.440  -0.801  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.103   2.673   0.670  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.122   1.911   1.476  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.223   0.462   1.482  1.00  0.00           C  
HETATM   17  O1  UNL     1       9.275  -0.099   1.711  1.00  0.00           O  
HETATM   18  C17 UNL     1       7.027  -0.419   1.202  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.402  -1.833   1.275  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.586  -2.107   1.556  1.00  0.00           O  
HETATM   21  S1  UNL     1       6.294  -3.152   0.992  1.00  0.00           S  
HETATM   22  C19 UNL     1       4.654  -2.732   0.475  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.546  -2.155  -0.922  1.00  0.00           C  
HETATM   24  N1  UNL     1       3.176  -1.872  -1.279  1.00  0.00           N  
HETATM   25  C21 UNL     1       2.318  -0.991  -0.579  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.741  -0.397   0.432  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.933  -0.770  -1.033  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.191   0.084  -0.030  1.00  0.00           C  
HETATM   29  N2  UNL     1      -1.178   0.311  -0.484  1.00  0.00           N  
HETATM   30  C24 UNL     1      -2.063   1.051   0.297  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.615   1.511   1.419  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.468   1.360  -0.033  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.073   2.071   1.024  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.295   0.225  -0.515  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.350  -0.922   0.482  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.973  -0.173  -1.909  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.776   0.714  -0.566  1.00  0.00           C  
HETATM   38  O6  UNL     1      -6.111   1.073   0.711  1.00  0.00           O  
HETATM   39  P1  UNL     1      -7.741   1.592   0.672  1.00  0.00           P  
HETATM   40  O7  UNL     1      -7.777   2.971   1.273  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.608   0.550   1.684  1.00  0.00           O  
HETATM   42  O9  UNL     1      -8.319   1.580  -0.895  1.00  0.00           O  
HETATM   43  P2  UNL     1      -9.343   0.307  -1.248  1.00  0.00           P  
HETATM   44  O10 UNL     1      -9.280   0.029  -2.739  1.00  0.00           O  
HETATM   45  O11 UNL     1      -8.816  -1.072  -0.423  1.00  0.00           O  
HETATM   46  O12 UNL     1     -10.939   0.685  -0.859  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.836  -0.189  -1.516  1.00  0.00           C  
HETATM   48  C31 UNL     1     -13.223   0.274  -1.049  1.00  0.00           C  
HETATM   49  O13 UNL     1     -14.153  -0.536  -1.643  1.00  0.00           O  
HETATM   50  C32 UNL     1     -14.769  -1.332  -0.720  1.00  0.00           C  
HETATM   51  N3  UNL     1     -16.109  -0.773  -0.503  1.00  0.00           N  
HETATM   52  C33 UNL     1     -16.729   0.210  -1.171  1.00  0.00           C  
HETATM   53  N4  UNL     1     -17.950   0.417  -0.646  1.00  0.00           N  
HETATM   54  C34 UNL     1     -18.146  -0.436   0.381  1.00  0.00           C  
HETATM   55  C35 UNL     1     -19.217  -0.619   1.228  1.00  0.00           C  
HETATM   56  N5  UNL     1     -20.404   0.133   1.156  1.00  0.00           N  
HETATM   57  N6  UNL     1     -19.085  -1.588   2.176  1.00  0.00           N  
HETATM   58  C36 UNL     1     -17.956  -2.305   2.251  1.00  0.00           C  
HETATM   59  N7  UNL     1     -16.913  -2.117   1.416  1.00  0.00           N  
HETATM   60  C37 UNL     1     -16.981  -1.172   0.453  1.00  0.00           C  
HETATM   61  C38 UNL     1     -14.044  -1.210   0.600  1.00  0.00           C  
HETATM   62  O14 UNL     1     -13.131  -2.275   0.652  1.00  0.00           O  
HETATM   63  C39 UNL     1     -13.341   0.120   0.436  1.00  0.00           C  
HETATM   64  O15 UNL     1     -13.894   1.154   1.116  1.00  0.00           O  
HETATM   65  P3  UNL     1     -12.950   1.836   2.306  1.00  0.00           P  
HETATM   66  O16 UNL     1     -11.457   1.755   1.990  1.00  0.00           O  
HETATM   67  O17 UNL     1     -13.153   0.885   3.717  1.00  0.00           O  
HETATM   68  O18 UNL     1     -13.403   3.398   2.708  1.00  0.00           O  
HETATM   69  H1  UNL     1      15.632   1.598   3.411  1.00  0.00           H  
HETATM   70  H2  UNL     1      14.338   0.704   2.570  1.00  0.00           H  
HETATM   71  H3  UNL     1      15.780  -0.183   3.334  1.00  0.00           H  
HETATM   72  H4  UNL     1      17.150   1.356   1.755  1.00  0.00           H  
HETATM   73  H5  UNL     1      15.710   1.414   0.699  1.00  0.00           H  
HETATM   74  H6  UNL     1      17.412  -0.888   1.746  1.00  0.00           H  
HETATM   75  H7  UNL     1      15.845  -1.299   0.991  1.00  0.00           H  
HETATM   76  H8  UNL     1      18.081   0.432  -0.336  1.00  0.00           H  
HETATM   77  H9  UNL     1      18.069  -1.324  -0.390  1.00  0.00           H  
HETATM   78  H10 UNL     1      17.426  -0.152  -2.406  1.00  0.00           H  
HETATM   79  H11 UNL     1      16.305  -1.434  -1.934  1.00  0.00           H  
HETATM   80  H12 UNL     1      15.376   0.647  -3.071  1.00  0.00           H  
HETATM   81  H13 UNL     1      15.803   1.634  -1.671  1.00  0.00           H  
HETATM   82  H14 UNL     1      13.525   1.112  -1.929  1.00  0.00           H  
HETATM   83  H15 UNL     1      14.045   0.497  -0.318  1.00  0.00           H  
HETATM   84  H16 UNL     1      13.638  -1.036  -2.922  1.00  0.00           H  
HETATM   85  H17 UNL     1      14.382  -1.802  -1.524  1.00  0.00           H  
HETATM   86  H18 UNL     1      12.159  -2.512  -1.487  1.00  0.00           H  
HETATM   87  H19 UNL     1      12.451  -1.484  -0.086  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.257  -1.335  -1.016  1.00  0.00           H  
HETATM   89  H21 UNL     1      10.803  -0.691  -2.565  1.00  0.00           H  
HETATM   90  H22 UNL     1      11.506   1.428  -1.553  1.00  0.00           H  
HETATM   91  H23 UNL     1      11.162   0.789   0.086  1.00  0.00           H  
HETATM   92  H24 UNL     1       9.378   1.092  -2.398  1.00  0.00           H  
HETATM   93  H25 UNL     1       8.749   0.317  -0.945  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.051   2.652  -1.170  1.00  0.00           H  
HETATM   95  H27 UNL     1       9.720   3.217  -1.328  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.872   3.764   0.816  1.00  0.00           H  
HETATM   97  H29 UNL     1      10.145   2.553   1.096  1.00  0.00           H  
HETATM   98  H30 UNL     1       7.101   2.236   1.143  1.00  0.00           H  
HETATM   99  H31 UNL     1       8.203   2.291   2.534  1.00  0.00           H  
HETATM  100  H32 UNL     1       6.684  -0.172   0.176  1.00  0.00           H  
HETATM  101  H33 UNL     1       6.226  -0.116   1.903  1.00  0.00           H  
HETATM  102  H34 UNL     1       4.245  -1.969   1.204  1.00  0.00           H  
HETATM  103  H35 UNL     1       4.022  -3.669   0.546  1.00  0.00           H  
HETATM  104  H36 UNL     1       5.106  -1.235  -1.069  1.00  0.00           H  
HETATM  105  H37 UNL     1       4.978  -2.911  -1.633  1.00  0.00           H  
HETATM  106  H38 UNL     1       2.786  -2.360  -2.126  1.00  0.00           H  
HETATM  107  H39 UNL     1       0.931  -0.217  -1.993  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.396  -1.734  -1.158  1.00  0.00           H  
HETATM  109  H41 UNL     1       0.756   1.026   0.093  1.00  0.00           H  
HETATM  110  H42 UNL     1       0.142  -0.401   0.961  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.446  -0.087  -1.388  1.00  0.00           H  
HETATM  112  H44 UNL     1      -3.400   2.113  -0.892  1.00  0.00           H  
HETATM  113  H45 UNL     1      -4.550   2.848   0.692  1.00  0.00           H  
HETATM  114  H46 UNL     1      -4.089  -0.538   1.486  1.00  0.00           H  
HETATM  115  H47 UNL     1      -5.313  -1.443   0.481  1.00  0.00           H  
HETATM  116  H48 UNL     1      -3.563  -1.649   0.179  1.00  0.00           H  
HETATM  117  H49 UNL     1      -3.397   0.636  -2.401  1.00  0.00           H  
HETATM  118  H50 UNL     1      -4.921  -0.261  -2.513  1.00  0.00           H  
HETATM  119  H51 UNL     1      -3.409  -1.129  -2.010  1.00  0.00           H  
HETATM  120  H52 UNL     1      -6.358  -0.076  -1.032  1.00  0.00           H  
HETATM  121  H53 UNL     1      -5.758   1.616  -1.219  1.00  0.00           H  
HETATM  122  H54 UNL     1      -8.209  -0.363   1.721  1.00  0.00           H  
HETATM  123  H55 UNL     1      -9.515  -1.746  -0.321  1.00  0.00           H  
HETATM  124  H56 UNL     1     -11.644  -1.238  -1.255  1.00  0.00           H  
HETATM  125  H57 UNL     1     -11.738   0.012  -2.617  1.00  0.00           H  
HETATM  126  H58 UNL     1     -13.339   1.290  -1.430  1.00  0.00           H  
HETATM  127  H59 UNL     1     -14.890  -2.371  -1.055  1.00  0.00           H  
HETATM  128  H60 UNL     1     -16.306   0.750  -2.003  1.00  0.00           H  
HETATM  129  H61 UNL     1     -21.270  -0.220   1.602  1.00  0.00           H  
HETATM  130  H62 UNL     1     -20.431   1.040   0.660  1.00  0.00           H  
HETATM  131  H63 UNL     1     -17.841  -3.088   3.013  1.00  0.00           H  
HETATM  132  H64 UNL     1     -14.681  -1.271   1.476  1.00  0.00           H  
HETATM  133  H65 UNL     1     -12.612  -2.198   1.515  1.00  0.00           H  
HETATM  134  H66 UNL     1     -12.304  -0.050   0.841  1.00  0.00           H  
HETATM  135  H67 UNL     1     -12.928  -0.053   3.417  1.00  0.00           H  
HETATM  136  H68 UNL     1     -13.797   3.898   1.959  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17   17   18
CONECT   18   19  100  101
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  102  103
CONECT   23   24  104  105
CONECT   24   25  106
CONECT   25   26   26   27
CONECT   27   28  107  108
CONECT   28   29  109  110
CONECT   29   30  111
CONECT   30   31   31   32
CONECT   32   33   34  112
CONECT   33  113
CONECT   34   35   36   37
CONECT   35  114  115  116
CONECT   36  117  118  119
CONECT   37   38  120  121
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  122
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  123
CONECT   46   47
CONECT   47   48  124  125
CONECT   48   49   63  126
CONECT   49   50
CONECT   50   51   61  127
CONECT   51   52   60
CONECT   52   53   53  128
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  129  130
CONECT   57   58   58
CONECT   58   59  131
CONECT   59   60   60
CONECT   61   62   63  132
CONECT   62  133
CONECT   63   64  134
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  135
CONECT   68  136
END
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SMILES for HMDB0006498 (3-Oxooctadecanoyl-CoA)

CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0006498 (3-Oxooctadecanoyl-CoA)

InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Ketostearoyl-CoAHMDB
3-Ketostearoyl-coenzyme AHMDB
3-Oxostearoyl-CoAHMDB
3-Oxostearoyl-coenzyme AHMDB
beta-Ketostearoyl-CoAHMDB
beta-Ketostearoyl-coenzyme AHMDB
Chemical FormulaC39H68N7O18P3S
Average Molecular Weight1047.99
Monoisotopic Molecular Weight1047.355440546
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry Number86370-20-9
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
InChI KeyLGOGWHDPDVAUNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated 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 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxolane
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Ketone
  • Carbothioic s-ester
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Primary amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
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 Solubility0.9 g/LALOGPS
logP2.43ALOGPS
logP0.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity246.54 m³·mol⁻¹ChemAxon
Polarizability105.04 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]+253.60130932474
DeepCCS[M-H]-251.86130932474
DeepCCS[M-2H]-285.89530932474
DeepCCS[M+Na]+259.67130932474
AllCCS[M+H]+299.532859911
AllCCS[M+H-H2O]+300.132859911
AllCCS[M+NH4]+298.932859911
AllCCS[M+Na]+298.732859911
AllCCS[M-H]-300.832859911
AllCCS[M+Na-2H]-306.632859911
AllCCS[M+HCOO]-312.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.21 minutes32390414
Predicted by Siyang on May 30, 202214.2415 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid259.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2972.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid115.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid209.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid542.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid717.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)959.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1063.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid693.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid988.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid389.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate229.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA64.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water80.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-4901120200-957cfb9a3dcf4dbe570e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-1912140000-f77738636d793e56c3c52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-1ff9c07493324beba76b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 10V, Negative-QTOFsplash10-0059-9661331400-e950466d6890a7ebe1972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 20V, Negative-QTOFsplash10-003r-5930210000-2c6beeecd575220cff982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-10b6c4bd4be88024fa802019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 10V, Positive-QTOFsplash10-000t-9000000000-2fb0137671e19fe511672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 20V, Positive-QTOFsplash10-01q0-9701100146-18227cc83159065548ba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 40V, Positive-QTOFsplash10-0006-0000490000-9e83b8c4c36c5dc46d4b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-9b6313eea7e9cedf18012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 20V, Negative-QTOFsplash10-004j-9100201220-e270c9bea2bd7337f5822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxooctadecanoyl-CoA 40V, Negative-QTOFsplash10-00or-9102402403-3ee6b039ebbcf85627aa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Peroxisome
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 IDFDB023942
KNApSAcK IDNot Available
Chemspider ID17216373
KEGG Compound IDC16216
BioCyc IDNot Available
BiGG ID1452160
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74000474
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH ID3OHODCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Nagao M, Ishibashi T, Okayasu T, Imai Y: Possible involvement of NADPH-cytochrome P450 reductase and cytochrome b5 on beta-ketostearoyl-CoA reduction in microsomal fatty acid chain elongation supported by NADPH. FEBS Lett. 1983 May 2;155(1):11-4. [PubMed:6404652 ]

Enzymes

Enzyme Details
1. Estradiol 17-beta-dehydrogenase 12
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the transformation of estrone (E1) into estradiol (E2), suggesting a central role in estrogen formation. Its strong expression in ovary and mammary gland suggest that it may constitute the major enzyme responsible for the conversion of E1 to E2 in women. Also has 3-ketoacyl-CoA reductase activity, reducing both long chain 3-ketoacyl-CoAs and long chain fatty acyl-CoAs, suggesting a role in long fatty acid elongation.
Gene Name:
HSD17B12
Uniprot ID:
Q53GQ0
Molecular weight:
34323.875
Reactions
3-Oxooctadecanoyl-CoA + NADPH + Hydrogen Ion → 3-hydroxyoctadecanoyl-CoA + NADPdetails
Enzyme Details
2. Elongation of very long chain fatty acids protein 6
General function:
Not Available
Specific function:
Condensing enzyme that catalyzes the synthesis of saturated and monounsaturated fatty acids. Highest activity toward C16:0 acyl-CoAs.
Gene Name:
ELOVL6
Uniprot ID:
Q9H5J4
Molecular weight:
31375.81
Reactions
Malonyl-CoA + Palmityl-CoA → 3-Oxooctadecanoyl-CoA + Coenzyme A + Carbon dioxidedetails