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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:04:16 UTC

Update Date

2021-09-26 23:18:14 UTC

HMDB ID

HMDB0260228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate

Description

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122102042D          

 31 31  0  0  0  0            999 V2000
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END

HMDB0260228
     RDKit          3D
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
 75 75  0  0  0  0  0  0  0  0999 V2000
    9.3013    2.8297   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    1.6996   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    0.6702   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.4429    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.0708    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -1.0585    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.5187    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.5091    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9440    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8056    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.2036   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.0121   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.9327   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.1732    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -3.0651    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.3289    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.7920   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -1.9723   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.1808   -2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.9789   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -0.1770   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219   -0.3011   -0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945    0.6411    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901    0.3581    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2547    1.3212    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0608    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.9067    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696    2.1540   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    3.4900   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.2634   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.4383   -2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    3.0370   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0825    2.5603   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.6899   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    2.1572   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    1.2831   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.0971    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.2722   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -0.8900   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -1.2764    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.7131   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.5728    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.7342    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6560   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.0847    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.3225    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    1.4200    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.1011   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    1.4092    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.1734    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.8885   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.1688   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.6652   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -1.4404   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -2.2301   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -1.3968    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -3.6425   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -3.9443    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.6927    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -4.1362    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -2.6779    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.2537    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -2.7236   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -3.8845   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -0.5143   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.5513    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332   -0.6621    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.5247    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2242    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710    2.4362    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    3.6732    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535    1.7972   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    4.0155   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    1.4695   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.4978   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
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 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
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 17 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
M  END


  Mrv1652309122102042D          

 31 31  0  0  0  0            999 V2000
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h9-10,19,21-25,27-29H,2-8,11-18H2,1H3

> <INCHI_KEY>
LUXUAZKGQZPOBZ-UHFFFAOYSA-N

> <FORMULA>
C24H44O7

> <MOLECULAR_WEIGHT>
444.609

> <EXACT_MASS>
444.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9306622774579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.515730357666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194602728193189

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196163721102225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936783046227

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
119.83339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260228
     RDKit          3D
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
 75 75  0  0  0  0  0  0  0  0999 V2000
    9.3013    2.8297   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    1.6996   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    0.6702   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.4429    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.0708    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -1.0585    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.5187    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.5091    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9440    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8056    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.2036   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.0121   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.9327   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.1732    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -3.0651    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.3289    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.7920   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -1.9723   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.1808   -2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.9789   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -0.1770   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219   -0.3011   -0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945    0.6411    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901    0.3581    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2547    1.3212    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0608    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.9067    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696    2.1540   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    3.4900   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.2634   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.4383   -2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    3.0370   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0825    2.5603   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.6899   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    2.1572   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    1.2831   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.0971    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.2722   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -0.8900   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -1.2764    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.7131   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.5728    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.7342    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6560   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.0847    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.3225    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    1.4200    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.1011   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    1.4092    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.1734    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.8885   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.1688   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.6652   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -1.4404   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -2.2301   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -1.3968    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -3.6425   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -3.9443    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.6927    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -4.1362    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -2.6779    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.2537    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -2.7236   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -3.8845   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -0.5143   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.5513    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332   -0.6621    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.5247    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2242    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710    2.4362    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    3.6732    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535    1.7972   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    4.0155   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    1.4695   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.4978   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -8.470   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0260228
HETATM    1  C1  UNL     1       9.301   2.830  -1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.271   1.700  -1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.738   0.670  -0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.733  -0.443   0.029  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.395   0.071   0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.383  -1.058   0.615  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.066  -0.519   1.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.478   0.509   0.122  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.193   0.944   0.705  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.050   0.806   0.110  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.873   0.204  -1.212  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.055  -1.012  -1.014  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.629  -1.933  -0.068  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.114  -3.173   0.213  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.387  -3.065   0.926  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.540  -2.329   0.406  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.033  -2.792  -0.970  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.187  -1.972  -1.378  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.740  -2.181  -2.473  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.655  -0.979  -0.554  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.756  -0.177  -0.915  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.822  -0.301  -0.055  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.894   0.641   0.940  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.190   0.358   1.714  1.00  0.00           C  
HETATM   25  O4  UNL     1      -8.255   1.321   2.723  1.00  0.00           O  
HETATM   26  C22 UNL     1      -7.035   2.061   0.424  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.247   2.907   1.231  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.470   2.154  -0.982  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.149   3.490  -1.209  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.251   1.263  -1.017  1.00  0.00           C  
HETATM   31  O7  UNL     1      -4.489   1.438  -2.151  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.681   3.037  -0.199  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.082   2.560  -1.941  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.727   3.690  -1.637  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.323   2.157  -0.664  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.139   1.283  -2.090  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.857   1.097   0.936  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.738   0.272  -0.356  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.658  -0.890  -1.006  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.104  -1.276   0.660  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.986   0.713  -0.340  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.470   0.573   1.449  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.756  -1.734   1.412  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.324  -1.656  -0.302  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.186  -0.085   2.089  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.316  -1.323   1.166  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.122   1.420   0.076  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.445   0.101  -0.881  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.235   1.409   1.703  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.163   1.173   0.656  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.316   0.889  -1.897  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.734  -0.169  -1.733  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.025  -0.665  -0.694  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.144  -1.440  -2.037  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.652  -2.230  -0.447  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.881  -1.397   0.900  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.321  -3.643  -0.827  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.548  -3.944   0.734  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.240  -2.693   1.999  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.743  -4.136   1.131  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.423  -2.678   1.123  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.621  -1.254   0.544  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.238  -2.724  -1.737  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.311  -3.885  -0.893  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.104  -0.514  -1.913  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.085   0.551   1.704  1.00  0.00           H  
HETATM   67  H36 UNL     1      -8.233  -0.662   2.093  1.00  0.00           H  
HETATM   68  H37 UNL     1      -9.031   0.525   1.010  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.508   1.224   3.363  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.071   2.436   0.478  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.771   3.673   1.571  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.254   1.797  -1.685  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.963   4.016  -1.076  1.00  0.00           H  
HETATM   74  H43 UNL     1      -4.673   1.470  -0.084  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.527   1.498  -1.855  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   10   49
CONECT   10   11   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   30   65
CONECT   22   23
CONECT   23   24   26   66
CONECT   24   25   67   68
CONECT   25   69
CONECT   26   27   28   70
CONECT   27   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   74
CONECT   31   75
END

HMDB0260228
     RDKit          3D
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
 75 75  0  0  0  0  0  0  0  0999 V2000
    9.3013    2.8297   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    1.6996   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    0.6702   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.4429    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.0708    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -1.0585    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.5187    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.5091    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9440    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8056    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.2036   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.0121   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.9327   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.1732    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -3.0651    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.3289    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.7920   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -1.9723   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.1808   -2.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.9789   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -0.1770   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219   -0.3011   -0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945    0.6411    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901    0.3581    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2547    1.3212    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    2.0608    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.9067    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696    2.1540   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    3.4900   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.2634   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.4383   -2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    3.0370   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0825    2.5603   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.6899   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    2.1572   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    1.2831   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.0971    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.2722   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -0.8900   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -1.2764    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.7131   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    0.5728    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.7342    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6560   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.0847    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.3225    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    1.4200    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.1011   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    1.4092    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.1734    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.8885   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.1688   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.6652   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -1.4404   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -2.2301   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -1.3968    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -3.6425   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -3.9443    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.6927    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -4.1362    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -2.6779    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.2537    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -2.7236   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -3.8845   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -0.5143   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.5513    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332   -0.6621    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.5247    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2242    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710    2.4362    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    3.6732    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535    1.7972   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    4.0155   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    1.4695   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.4978   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
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 12 13  1  0
 13 14  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
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  5 42  1  0
  6 43  1  0
  6 44  1  0
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  7 46  1  0
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 21 65  1  0
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 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoic acid	Generator
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoic acid	Generator

Chemical Formula

C₂₄H₄₄O₇

Average Molecular Weight

444.609

Monoisotopic Molecular Weight

444.308703757

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h9-10,19,21-25,27-29H,2-8,11-18H2,1H3

InChI Key

LUXUAZKGQZPOBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Fatty acid ester
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.75	ALOGPS
logP	4.52	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	119.83 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.04	32859911
AllCCS	[M+H-H2O]+	216.187	32859911
AllCCS	[M+Na]+	220.216	32859911
AllCCS	[M+NH4]+	219.734	32859911
AllCCS	[M-H]-	210.812	32859911
AllCCS	[M+Na-2H]-	213.229	32859911
AllCCS	[M+HCOO]-	216.047	32859911
DeepCCS	[M+H]+	217.483	30932474
DeepCCS	[M-H]-	214.421	30932474
DeepCCS	[M-2H]-	249.751	30932474
DeepCCS	[M+Na]+	226.041	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate	CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O	2984.3	Standard polar	33892256
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate	CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O	3309.1	Standard non polar	33892256
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate	CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O	3408.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-8942400000-1d3dc16630765a02cd59	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74000395

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate (HMDB0260228)

MOL for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

3D MOL for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

3D SDF for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

3D-SDF for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

PDB for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

3D PDB for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

SMILES for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

INCHI for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

Structure for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

3D Structure for HMDB0260228 ([(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra