Hmdb loader

Showing metabocard for (S)-Hydroxyoctadecanoyl-CoA (HMDB0013640)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2010-07-27 15:52:31 UTC
Update Date2021-09-14 14:59:32 UTC
HMDB IDHMDB0013640
Secondary Accession Numbers
  • HMDB13640
Metabolite Identification
Common Name(S)-Hydroxyoctadecanoyl-CoA
Description(S)-Hydroxyoctadecanoyl-CoA belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. In humans, (S)-hydroxyoctadecanoyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway (S)-Hydroxyoctadecanoyl-CoA is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (S)-Hydroxyoctadecanoyl-CoA.
Structure
Data?1582753139
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)


  Mrv1652303102016522D          

 68 70  0  0  0  0            999 V2000
  -15.4673    4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4145    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1011    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6751    3.2234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9885    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2491    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5625    3.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8231    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7703    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    3.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    2.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2845    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3373    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.4063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    2.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    3.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    3.4978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    4.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8410    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0678    6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    6.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    7.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0002    6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9769    7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    8.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8405    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.1186    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8052    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5446    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.9706    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6572    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3966    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8933    4.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 66 67  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)

HMDB0013640
     RDKit          3D
(S)-Hydroxyoctadecanoyl-CoA
139141  0  0  0  0  0  0  0  0999 V2000
   16.7797    5.6858    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7994    4.7632    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740    3.3046    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223    2.5072    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    1.0242    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6663    0.2172   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5930    0.5271   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082    0.2675   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128   -1.1683   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337   -1.4972   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   -1.2323   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -1.6102   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -1.4037   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0670    0.0451   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.9468   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    0.7118   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.5367    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.0754   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.8775   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.6711    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -0.4923   -1.4115 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.5517   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.7951    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.8717    0.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.8928    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -2.7193   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -2.0600    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0577   -5.3312   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0788   -4.7161   -2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640   -3.2010   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -2.2451   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.7135   -0.4835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8379   -0.0493   -1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.2484    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934   -0.8406    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2374   -0.9454   -0.3633 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8762   -2.3280   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0828   -0.5883   -1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3273    0.1897    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6436    0.8975    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3534    2.2242    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6101    2.8359    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5305    3.9558    1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5566    4.9159    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4941    5.8130    1.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0997    5.4686    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1233    6.0161   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7194    7.2239    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4881    5.3913   -1.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8919    4.2340   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8762    3.6674   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4746    4.2867    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1810    1.8620    2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940    1.8851    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    0.5368    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244   -0.2976    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9221   -1.7060    2.6550 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.9955   -1.3120    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707   -2.8521    3.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7375   -2.2913    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6538    6.3868    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8878    5.0773    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8642    6.2939    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9476    5.0140    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246    4.9384    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5238    3.0198    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241    3.1513    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6872    2.6873   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9148    2.8823   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969    0.7643    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4660    0.7261    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157   -0.8610   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6417    0.3770   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7525   -0.1054   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284    1.5974   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    0.8745   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4752    0.6140   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7200   -1.4343    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2672   -1.8583   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6261   -2.5655    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.9136    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -0.1724   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8077   -1.9099   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9401   -1.0908    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268   -2.6995   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -1.8185   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   -2.0233   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1407   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312    0.3803   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    2.0089   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    0.8461   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    1.4507    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -0.6037    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.4310   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    2.1255   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -1.3115   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    0.4469   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -1.7985    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.0373    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -0.1531    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -1.1396    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8841   -3.0449   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -4.1449    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -2.9802    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -5.2896    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4904   -4.9699   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9456   -5.1583   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972   -2.8428   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447   -3.1278    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    0.3998    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2265    3.7711   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68139  1  0
M  END
Download

3D SDF for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)


  Mrv1652303102016522D          

 68 70  0  0  0  0            999 V2000
  -15.4673    4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4145    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1011    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6751    3.2234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9885    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2491    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5625    3.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8231    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7703    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    3.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9711    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    2.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2845    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3373    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.4063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    2.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    3.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    3.4978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    4.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    4.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    4.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7265    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    6.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    7.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    7.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    8.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    8.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8405    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5271    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2665    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9531    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6925    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3791    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1186    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8052    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5446    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2312    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9706    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6572    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3966    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0832    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8226    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.5092    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8933    4.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
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 49 50  2  0  0  0  0
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 50 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 52 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013640

> <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=C1C=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)

> <INCHI_KEY>
OUPPHAYXPJVNAY-UHFFFAOYSA-N

> <FORMULA>
C40H71N6O18P3S

> <MOLECULAR_WEIGHT>
1049.007

> <EXACT_MASS>
1048.375839724

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
107.3942915373716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.09522308311884929

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0148650048645305

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7176468115644932

> <JCHEM_PKA_STRONGEST_BASIC>
7.300859038272361

> <JCHEM_POLAR_SURFACE_AREA>
370.9699999999999

> <JCHEM_REFRACTIVITY>
248.5916

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)

HMDB0013640
     RDKit          3D
(S)-Hydroxyoctadecanoyl-CoA
139141  0  0  0  0  0  0  0  0999 V2000
   16.7797    5.6858    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7994    4.7632    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740    3.3046    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223    2.5072    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    1.0242    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6663    0.2172   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5930    0.5271   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082    0.2675   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0128   -1.1683   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337   -1.4972   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   -1.2323   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -1.6102   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -1.4037   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0670    0.0451   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.9468   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    0.7118   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.5367    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.0754   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.8775   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.6711    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -0.4923   -1.4115 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.5517   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.7951    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.8717    0.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.8928    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -2.7193   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -2.0600    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -3.2462   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -3.5854    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -4.7080   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -5.3312   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -5.2252   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -6.5884   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -4.5582   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   -5.4635   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -4.7161   -2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640   -3.2010   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -2.2451   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.7135   -0.4835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8379   -0.0493   -1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.2484    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934   -0.8406    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2374   -0.9454   -0.3633 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8762   -2.3280   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0828   -0.5883   -1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3273    0.1897    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5376    0.0032   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6436    0.8975    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3534    2.2242    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6101    2.8359    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5305    3.9558    1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5566    4.9159    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4941    5.8130    1.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0997    5.4686    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1233    6.0161   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7194    7.2239    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4881    5.3913   -1.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8919    4.2340   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8762    3.6674   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4746    4.2867    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1810    1.8620    2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940    1.8851    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    0.5368    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244   -0.2976    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9221   -1.7060    2.6550 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.9955   -1.3120    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707   -2.8521    3.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7375   -2.2913    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6538    6.3868    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8878    5.0773    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8642    6.2939    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9476    5.0140    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246    4.9384    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5238    3.0198    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241    3.1513    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6872    2.6873   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9148    2.8823   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969    0.7643    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4660    0.7261    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157   -0.8610   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6417    0.3770   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7525   -0.1054   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284    1.5974   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    0.8745   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4752    0.6140   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7200   -1.4343    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2672   -1.8583   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6261   -2.5655    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.9136    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -0.1724   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8077   -1.9099   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9401   -1.0908    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268   -2.6995   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -1.8185   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   -2.0233   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1407   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312    0.3803   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    2.0089   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    0.8461   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    1.4507    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -0.6037    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.4310   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    2.1255   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -1.3115   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    0.4469   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -1.7985    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.0373    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -0.1531    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -1.1396    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -2.3128    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -3.0449   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -4.1449    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -2.9802    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -5.2896    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -7.1895   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -6.4206   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4904   -4.9699   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6449   -5.6949    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227   -5.3860   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -3.7260   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9456   -5.1583   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972   -2.8428   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447   -3.1278    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2033    0.4007   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3094    0.2258   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8296   -1.0632   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2699   -3.7519    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0872   -3.2059    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0     -28.872   8.237   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -28.774   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.055   5.846   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0     -27.394   6.017   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0     -26.112   6.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.732   6.188   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -23.450   7.041   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -22.070   6.358   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -21.971   4.822   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -20.788   7.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.408   6.529   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -18.126   7.383   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -16.746   6.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -16.647   5.163   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -15.464   7.554   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -15.563   9.091   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.084   6.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.401   8.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.767   5.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.704   6.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.422   7.041   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0     -10.042   6.358   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -9.359   7.739   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.725   4.978   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.662   5.675   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -7.380   6.529   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -8.234   7.811   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.526   5.248   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.098   7.383   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.718   6.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.437   7.554   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.374   9.093   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.891   9.508   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.037   8.227   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.501   8.164   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.992   7.019   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.577   5.536   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      -2.653   4.434   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      -3.754   5.511   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.551   3.358   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.729   3.333   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -1.356  10.952   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.127  11.369   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.189  12.907   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.255  13.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.210  12.234   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.734  12.457   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.302  13.888   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.347  15.096   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.824  14.873   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.869  16.082   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -31.436   6.529   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -32.717   5.675   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -34.097   6.358   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -35.379   5.505   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -36.759   6.188   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -38.041   5.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -39.421   6.017   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -40.703   5.163   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -42.083   5.846   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -43.365   4.992   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -44.745   5.675   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -46.027   4.822   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -47.407   5.505   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -48.689   4.651   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -50.069   5.334   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -51.351   4.480   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -31.534   8.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   52                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   33   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   42   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52    3   53   68                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   52                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
Download

3D PDB for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)

COMPND    HMDB0013640
HETATM    1  C1  UNL     1      16.780   5.686   2.505  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.799   4.763   1.323  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.674   3.305   1.714  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.722   2.507   0.425  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.601   1.024   0.711  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.666   0.217  -0.548  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.593   0.527  -1.531  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.208   0.267  -1.000  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.013  -1.168  -0.605  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.634  -1.497  -0.116  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.588  -1.232  -1.186  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.232  -1.610  -0.663  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.146  -1.404  -1.693  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.067   0.045  -2.063  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.726   0.947  -0.931  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.379   0.712  -0.297  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.251  -0.537   0.227  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.316   1.075  -1.292  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.935   0.878  -0.790  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.496   1.671   0.036  1.00  0.00           O  
HETATM   21  S1  UNL     1       4.003  -0.492  -1.411  1.00  0.00           S  
HETATM   22  C19 UNL     1       2.293  -0.552  -0.893  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.198  -0.795   0.586  1.00  0.00           C  
HETATM   24  N1  UNL     1       0.777  -0.872   0.962  1.00  0.00           N  
HETATM   25  C21 UNL     1      -0.019  -1.893   0.412  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.490  -2.719  -0.379  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.480  -2.060   0.725  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.949  -3.246  -0.026  1.00  0.00           C  
HETATM   29  N2  UNL     1      -3.373  -3.585   0.177  1.00  0.00           N  
HETATM   30  C24 UNL     1      -3.902  -4.708  -0.498  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.058  -5.331  -1.244  1.00  0.00           O  
HETATM   32  C25 UNL     1      -5.240  -5.225  -0.441  1.00  0.00           C  
HETATM   33  O5  UNL     1      -5.152  -6.588  -0.923  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.337  -4.558  -1.174  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.603  -5.463  -0.894  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.079  -4.716  -2.668  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.764  -3.201  -0.811  1.00  0.00           C  
HETATM   38  O6  UNL     1      -5.798  -2.245  -0.915  1.00  0.00           O  
HETATM   39  P1  UNL     1      -6.436  -0.713  -0.484  1.00  0.00           P  
HETATM   40  O7  UNL     1      -6.838  -0.049  -1.782  1.00  0.00           O  
HETATM   41  O8  UNL     1      -5.300   0.248   0.282  1.00  0.00           O  
HETATM   42  O9  UNL     1      -7.793  -0.841   0.491  1.00  0.00           O  
HETATM   43  P2  UNL     1      -9.237  -0.945  -0.363  1.00  0.00           P  
HETATM   44  O10 UNL     1      -9.876  -2.328  -0.238  1.00  0.00           O  
HETATM   45  O11 UNL     1      -9.083  -0.588  -1.994  1.00  0.00           O  
HETATM   46  O12 UNL     1     -10.327   0.190   0.343  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.538   0.003  -0.359  1.00  0.00           C  
HETATM   48  C31 UNL     1     -12.644   0.898   0.165  1.00  0.00           C  
HETATM   49  O13 UNL     1     -12.353   2.224   0.080  1.00  0.00           O  
HETATM   50  C32 UNL     1     -12.610   2.836   1.265  1.00  0.00           C  
HETATM   51  N3  UNL     1     -13.531   3.956   1.208  1.00  0.00           N  
HETATM   52  C33 UNL     1     -13.557   4.916   2.159  1.00  0.00           C  
HETATM   53  N4  UNL     1     -14.494   5.813   1.865  1.00  0.00           N  
HETATM   54  C34 UNL     1     -15.100   5.469   0.726  1.00  0.00           C  
HETATM   55  C35 UNL     1     -16.123   6.016  -0.038  1.00  0.00           C  
HETATM   56  N5  UNL     1     -16.719   7.224   0.433  1.00  0.00           N  
HETATM   57  N6  UNL     1     -16.488   5.391  -1.151  1.00  0.00           N  
HETATM   58  C36 UNL     1     -15.892   4.234  -1.567  1.00  0.00           C  
HETATM   59  C37 UNL     1     -14.876   3.667  -0.833  1.00  0.00           C  
HETATM   60  C38 UNL     1     -14.475   4.287   0.323  1.00  0.00           C  
HETATM   61  C39 UNL     1     -13.181   1.862   2.250  1.00  0.00           C  
HETATM   62  O14 UNL     1     -12.494   1.885   3.467  1.00  0.00           O  
HETATM   63  C40 UNL     1     -13.046   0.537   1.555  1.00  0.00           C  
HETATM   64  O15 UNL     1     -12.124  -0.298   2.183  1.00  0.00           O  
HETATM   65  P3  UNL     1     -12.922  -1.706   2.655  1.00  0.00           P  
HETATM   66  O16 UNL     1     -13.996  -1.312   3.645  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.871  -2.852   3.276  1.00  0.00           O  
HETATM   68  O18 UNL     1     -13.738  -2.291   1.279  1.00  0.00           O  
HETATM   69  H1  UNL     1      17.654   6.387   2.495  1.00  0.00           H  
HETATM   70  H2  UNL     1      16.888   5.077   3.441  1.00  0.00           H  
HETATM   71  H3  UNL     1      15.864   6.294   2.511  1.00  0.00           H  
HETATM   72  H4  UNL     1      15.948   5.014   0.625  1.00  0.00           H  
HETATM   73  H5  UNL     1      17.725   4.938   0.734  1.00  0.00           H  
HETATM   74  H6  UNL     1      17.524   3.020   2.380  1.00  0.00           H  
HETATM   75  H7  UNL     1      15.724   3.151   2.234  1.00  0.00           H  
HETATM   76  H8  UNL     1      17.687   2.687  -0.075  1.00  0.00           H  
HETATM   77  H9  UNL     1      15.915   2.882  -0.220  1.00  0.00           H  
HETATM   78  H10 UNL     1      15.697   0.764   1.270  1.00  0.00           H  
HETATM   79  H11 UNL     1      17.466   0.726   1.336  1.00  0.00           H  
HETATM   80  H12 UNL     1      16.616  -0.861  -0.285  1.00  0.00           H  
HETATM   81  H13 UNL     1      17.642   0.377  -1.078  1.00  0.00           H  
HETATM   82  H14 UNL     1      15.753  -0.105  -2.432  1.00  0.00           H  
HETATM   83  H15 UNL     1      15.628   1.597  -1.837  1.00  0.00           H  
HETATM   84  H16 UNL     1      14.066   0.874  -0.057  1.00  0.00           H  
HETATM   85  H17 UNL     1      13.475   0.614  -1.730  1.00  0.00           H  
HETATM   86  H18 UNL     1      14.720  -1.434   0.224  1.00  0.00           H  
HETATM   87  H19 UNL     1      14.267  -1.858  -1.447  1.00  0.00           H  
HETATM   88  H20 UNL     1      12.626  -2.565   0.166  1.00  0.00           H  
HETATM   89  H21 UNL     1      12.402  -0.914   0.804  1.00  0.00           H  
HETATM   90  H22 UNL     1      11.622  -0.172  -1.487  1.00  0.00           H  
HETATM   91  H23 UNL     1      11.808  -1.910  -2.048  1.00  0.00           H  
HETATM   92  H24 UNL     1       9.940  -1.091   0.256  1.00  0.00           H  
HETATM   93  H25 UNL     1      10.227  -2.700  -0.397  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.188  -1.819  -1.367  1.00  0.00           H  
HETATM   95  H27 UNL     1       9.405  -2.023  -2.611  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.334   0.141  -2.913  1.00  0.00           H  
HETATM   97  H29 UNL     1      10.031   0.380  -2.524  1.00  0.00           H  
HETATM   98  H30 UNL     1       8.712   2.009  -1.286  1.00  0.00           H  
HETATM   99  H31 UNL     1       9.495   0.846  -0.136  1.00  0.00           H  
HETATM  100  H32 UNL     1       7.335   1.451   0.559  1.00  0.00           H  
HETATM  101  H33 UNL     1       6.597  -0.604   0.964  1.00  0.00           H  
HETATM  102  H34 UNL     1       6.457   0.431  -2.189  1.00  0.00           H  
HETATM  103  H35 UNL     1       6.450   2.126  -1.645  1.00  0.00           H  
HETATM  104  H36 UNL     1       1.777  -1.312  -1.517  1.00  0.00           H  
HETATM  105  H37 UNL     1       1.821   0.447  -1.164  1.00  0.00           H  
HETATM  106  H38 UNL     1       2.681  -1.798   0.771  1.00  0.00           H  
HETATM  107  H39 UNL     1       2.729  -0.037   1.150  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.413  -0.153   1.631  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.042  -1.140   0.522  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.509  -2.313   1.817  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.884  -3.045  -1.137  1.00  0.00           H  
HETATM  112  H44 UNL     1      -1.320  -4.145   0.126  1.00  0.00           H  
HETATM  113  H45 UNL     1      -3.915  -2.980   0.826  1.00  0.00           H  
HETATM  114  H46 UNL     1      -5.530  -5.290   0.656  1.00  0.00           H  
HETATM  115  H47 UNL     1      -5.325  -7.190  -0.174  1.00  0.00           H  
HETATM  116  H48 UNL     1      -7.477  -6.421  -1.434  1.00  0.00           H  
HETATM  117  H49 UNL     1      -8.490  -4.970  -1.306  1.00  0.00           H  
HETATM  118  H50 UNL     1      -7.645  -5.695   0.186  1.00  0.00           H  
HETATM  119  H51 UNL     1      -5.223  -5.386  -2.872  1.00  0.00           H  
HETATM  120  H52 UNL     1      -5.810  -3.726  -3.128  1.00  0.00           H  
HETATM  121  H53 UNL     1      -6.946  -5.158  -3.199  1.00  0.00           H  
HETATM  122  H54 UNL     1      -7.597  -2.843  -1.505  1.00  0.00           H  
HETATM  123  H55 UNL     1      -7.245  -3.128   0.197  1.00  0.00           H  
HETATM  124  H56 UNL     1      -5.549   0.400   1.216  1.00  0.00           H  
HETATM  125  H57 UNL     1      -9.203   0.401  -2.092  1.00  0.00           H  
HETATM  126  H58 UNL     1     -11.309   0.226  -1.425  1.00  0.00           H  
HETATM  127  H59 UNL     1     -11.830  -1.063  -0.345  1.00  0.00           H  
HETATM  128  H60 UNL     1     -13.540   0.649  -0.490  1.00  0.00           H  
HETATM  129  H61 UNL     1     -11.653   3.245   1.715  1.00  0.00           H  
HETATM  130  H62 UNL     1     -12.935   5.000   3.050  1.00  0.00           H  
HETATM  131  H63 UNL     1     -16.669   8.063  -0.177  1.00  0.00           H  
HETATM  132  H64 UNL     1     -17.199   7.329   1.340  1.00  0.00           H  
HETATM  133  H65 UNL     1     -16.226   3.771  -2.473  1.00  0.00           H  
HETATM  134  H66 UNL     1     -14.410   2.774  -1.146  1.00  0.00           H  
HETATM  135  H67 UNL     1     -14.249   2.078   2.481  1.00  0.00           H  
HETATM  136  H68 UNL     1     -12.353   0.941   3.779  1.00  0.00           H  
HETATM  137  H69 UNL     1     -14.040   0.039   1.575  1.00  0.00           H  
HETATM  138  H70 UNL     1     -12.270  -3.752   3.068  1.00  0.00           H  
HETATM  139  H71 UNL     1     -14.087  -3.206   1.430  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   18  100
CONECT   17  101
CONECT   18   19  102  103
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  104  105
CONECT   23   24  106  107
CONECT   24   25  108
CONECT   25   26   26   27
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30  113
CONECT   30   31   31   32
CONECT   32   33   34  114
CONECT   33  115
CONECT   34   35   36   37
CONECT   35  116  117  118
CONECT   36  119  120  121
CONECT   37   38  122  123
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  124
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  125
CONECT   46   47
CONECT   47   48  126  127
CONECT   48   49   63  128
CONECT   49   50
CONECT   50   51   61  129
CONECT   51   52   60
CONECT   52   53   53  130
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  131  132
CONECT   57   58   58
CONECT   58   59  133
CONECT   59   60   60  134
CONECT   61   62   63  135
CONECT   62  136
CONECT   63   64  137
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  138
CONECT   68  139
END
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SMILES for HMDB0013640 ((S)-Hydroxyoctadecanoyl-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=C1C=CN=C2N
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INCHI for HMDB0013640 ((S)-Hydroxyoctadecanoyl-CoA)

InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC40H71N6O18P3S
Average Molecular Weight1049.007
Monoisotopic Molecular Weight1048.375839724
IUPAC Name[(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid
Traditional Name(5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid
CAS Registry NumberNot Available
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=C1C=CN=C2N
InChI Identifier
InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)
InChI KeyOUPPHAYXPJVNAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
Sub ClassNot Available
Direct ParentImidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
Alternative Parents
Substituents
  • Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyridine
  • Imidazo-[4,5-c]pyridine
  • Fatty acyl thioester
  • Monoalkyl phosphate
  • Aminopyridine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • N-substituted imidazole
  • Pyridine
  • Fatty acyl
  • Alkyl phosphate
  • Imidolactam
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organosulfur compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility1.38 g/LALOGPS
logP2.52ALOGPS
logP0.095ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.72ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area370.97 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity248.59 m³·mol⁻¹ChemAxon
Polarizability107.39 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]+254.76130932474
DeepCCS[M-H]-252.93630932474
DeepCCS[M-2H]-286.96830932474
DeepCCS[M+Na]+260.74430932474
AllCCS[M+H]+301.332859911
AllCCS[M+H-H2O]+301.932859911
AllCCS[M+NH4]+300.732859911
AllCCS[M+Na]+300.532859911
AllCCS[M-H]-302.332859911
AllCCS[M+Na-2H]-308.132859911
AllCCS[M+HCOO]-314.532859911

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, 2022.6.28 minutes32390414
Predicted by Siyang on May 30, 202213.0326 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.38 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid362.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2153.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid127.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid180.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid507.1 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 Acid604.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1127.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid950.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid559.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid838.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid392.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA126.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water166.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Positive-QTOFsplash10-0019-8902231300-efc60360398fe395ae752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Positive-QTOFsplash10-000l-2934380000-b9b45dbb4c7c2ca4a3942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-2900120000-26c901773631c23d651a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Negative-QTOFsplash10-003r-9660330510-746200eb2fee1365a4ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-5920310100-5f947b3a943f8a57d7df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-f7cae2e2db67cb9f09032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Positive-QTOFsplash10-000t-9000000000-6901c726d173ae8b64d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Positive-QTOFsplash10-08fs-9100100054-41e01a52d1b866e36f852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Positive-QTOFsplash10-0006-0001390000-7e89c5e38671458751742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-9ed367209eac7c87cd6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Negative-QTOFsplash10-004j-9100101220-837e2a03651cb12feb8a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Negative-QTOFsplash10-0570-9202401511-cdefae5035cfde666b9e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029612
KNApSAcK IDNot Available
Chemspider ID35032771
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481913
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 ReferencesNot Available