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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:55:58 UTC

Update Date

2021-09-14 15:48:15 UTC

HMDB ID

HMDB0060120

Secondary Accession Numbers

HMDB60120

Metabolite Identification

Common Name

10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide

Description

10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303102016592D          

 34 34  0  0  0  0            999 V2000
   -5.0740    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    4.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    4.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1108    5.0854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    7.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1108    8.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    6.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9034    7.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4979    8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    6.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1016    4.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    7.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    8.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    6.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    8.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    9.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    5.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    7.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  1  0  0  0
 24 21  1  0  0  0  0
 16 25  1  1  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 19 28  1  1  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 17 33  1  6  0  0  0
 24 33  1  6  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0060120
     RDKit          3D
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.0950    4.7191    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    4.8432    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    3.5488    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    2.3965    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.5963   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.7866    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.0029    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.8385   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.4399   -0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4367   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.7676    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5887    0.2208    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.1522    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.4119   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.7465    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.3384    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    1.5982    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    2.7182    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    3.9062    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    3.8944   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.0846    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -2.0323    0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.0491   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8894   -3.8334   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -4.9300   -1.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737   -5.1193   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -6.0587   -3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -4.2483   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -4.9559   -1.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8174   -4.1290   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -4.7138   -0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7785   -3.8574   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.9844    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675   -3.4479    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.4021    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    3.9648   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    5.6856    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    5.2812    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    5.5882    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    3.7057    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    3.3234    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    2.2190    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    1.4919    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    1.8684   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.5885   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    3.6452    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.3322    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.9927   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.8087   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.7282    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2162   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.8567   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.1595    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    0.6154    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7734    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.9260    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -1.2822   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.4973   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -1.7159    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -0.8536   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.5041    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.0017    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.4218   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.9574    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    2.9635    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    2.4467    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    5.1089    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.6883   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -5.8688   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -4.3631   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -5.9932   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -4.4711   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -5.6516   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -4.2362   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -4.8217    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -3.8496    1.0836 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  6
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 12 54  1  0
 13 55  1  0
 13 56  1  0
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 15 59  1  0
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 16 62  1  0
 17 63  1  0
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 18 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  6
 25 69  1  1
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 29 71  1  6
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  1
 34 76  1  0
M  END


  Mrv1652303102016592D          

 34 34  0  0  0  0            999 V2000
   -5.0740    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    4.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8432    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    4.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4377    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1016    7.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  8  6  1  0  0  0  0
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 10  7  2  0  0  0  0
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 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 17 33  1  6  0  0  0
 24 33  1  6  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060120

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1

> <INCHI_KEY>
IRADJQUIAYBZPY-WKVBQAANSA-N

> <FORMULA>
C24H42O10

> <MOLECULAR_WEIGHT>
490.5843

> <EXACT_MASS>
490.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55801209158729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.8716152093333323

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.653422808556684

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539527660203157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.176641417568719

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
122.71389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060120
     RDKit          3D
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.0950    4.7191    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    4.8432    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    3.5488    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    2.3965    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.5963   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.7866    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.0029    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.8385   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.4399   -0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4367   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.7676    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5887    0.2208    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.1522    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.4119   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.7465    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.3384    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    1.5982    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    2.7182    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    3.9062    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    3.8944   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.0846    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -2.0323    0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.0491   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8894   -3.8334   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -4.9300   -1.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737   -5.1193   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -6.0587   -3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -4.2483   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -4.9559   -1.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8174   -4.1290   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -4.7138   -0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7785   -3.8574   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.9844    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675   -3.4479    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.4021    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    3.9648   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    5.6856    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    5.2812    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    5.5882    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    3.7057    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    3.3234    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    2.2190    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    1.4919    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    1.8684   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.5885   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    3.6452    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.3322    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.9927   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.8087   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.7282    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2162   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.8567   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.1595    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    0.6154    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7734    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.9260    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -1.2822   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.4973   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -1.7159    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -0.8536   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.5041    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.0017    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.4218   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.9574    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    2.9635    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    2.4467    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    5.1089    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.6883   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -5.8688   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -4.3631   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -5.9932   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -4.4711   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -5.6516   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -4.2362   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -4.8217    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -3.8496    1.0836 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  6
 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
 18 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  6
 25 69  1  1
 28 70  1  0
 29 71  1  6
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  1
 34 76  1  0
M  END

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  C   UNK     0      -9.471   7.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.362   6.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.882   6.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.772   5.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.293   6.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.105   8.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.183   5.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.995   9.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.585   8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.704   5.435   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.516   8.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.694   7.571   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.594   9.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.174   7.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.443   7.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.073   9.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.284   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.964  13.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.073  15.045   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  12.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.553  14.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.663  15.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.813  12.055   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.923   7.571   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.763   7.357   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.914   5.435   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.516  14.405   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.704  16.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.224  11.415   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.142  15.259   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.293  17.181   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.183  10.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.923  13.123   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    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   17   25                                                  
CONECT   17   14   16   33                                                  
CONECT   18   15   26   27                                                  
CONECT   19   20   21   28                                                  
CONECT   20   19   22   29                                                  
CONECT   21   19   24   30                                                  
CONECT   22   20   23   34                                                  
CONECT   23   22   31   32                                                  
CONECT   24   21   33   34                                                  
CONECT   25   16                                                            
CONECT   26   18                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   17   24                                                       
CONECT   34   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0060120
HETATM    1  C1  UNL     1      -7.095   4.719   0.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.685   4.843   1.252  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.272   3.549   1.860  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.231   2.396   0.920  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.265   2.596  -0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.907   2.787   0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.846   2.003   0.016  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.969   0.838  -0.850  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.643  -0.440  -0.214  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.966  -1.437  -1.235  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.184  -0.768   0.107  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.589   0.221   0.833  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.034  -0.152   1.176  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.875  -0.412  -0.040  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.284  -0.747   0.334  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.984   0.338   1.106  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.035   1.598   0.280  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.744   2.718   1.035  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.741   3.906   0.144  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.222   3.894  -1.013  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.328   5.085   0.580  1.00  0.00           O  
HETATM   22  O4  UNL     1      -0.145  -2.032   0.663  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.274  -3.049  -0.177  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.889  -3.833  -0.405  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.594  -4.930  -1.147  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.674  -5.119  -2.164  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.652  -6.059  -3.001  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.745  -4.248  -2.209  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.747  -4.956  -1.844  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.817  -4.129  -2.954  1.00  0.00           O  
HETATM   31  C23 UNL     1       1.871  -4.714  -0.852  1.00  0.00           C  
HETATM   32  O9  UNL     1       2.779  -3.857  -1.449  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.302  -3.984   0.368  1.00  0.00           C  
HETATM   34  O10 UNL     1       2.267  -3.448   1.155  1.00  0.00           O  
HETATM   35  H1  UNL     1      -7.819   4.402   1.412  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.073   3.965  -0.151  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.436   5.686   0.252  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.986   5.281   0.544  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.799   5.588   2.086  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.256   3.706   2.318  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.939   3.323   2.716  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.231   2.219   0.482  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.932   1.492   1.485  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.424   1.868  -1.027  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.513   3.588  -0.755  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.677   3.645   0.957  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.908   2.332   0.507  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.303   0.993  -1.798  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.968   0.809  -1.334  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.249  -0.728   0.654  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.312  -1.216  -1.951  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.286  -0.857  -0.948  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.786   1.159   0.196  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.158   0.615   1.772  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.498   0.773   1.655  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.020  -0.926   1.926  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.471  -1.282  -0.589  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.836   0.497  -0.704  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.326  -1.716   0.831  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.856  -0.854  -0.627  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.579   0.504   2.104  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.054  -0.002   1.214  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.568   1.422  -0.673  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.001   1.957   0.079  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.096   2.964   1.903  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.770   2.447   1.313  1.00  0.00           H  
HETATM   67  H33 UNL     1       7.161   5.109   1.123  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.601  -2.688  -1.164  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.691  -5.869  -0.498  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.595  -4.363  -1.677  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.882  -5.993  -2.219  1.00  0.00           H  
HETATM   72  H38 UNL     1       1.426  -4.471  -3.638  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.383  -5.652  -0.592  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.238  -4.236  -2.221  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.828  -4.822   0.969  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.158  -3.850   1.084  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   11   50
CONECT   10   51
CONECT   11   12   22   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   65   66
CONECT   19   20   20   21
CONECT   21   67
CONECT   22   23
CONECT   23   24   33   68
CONECT   24   25
CONECT   25   26   29   69
CONECT   26   27   27   28
CONECT   28   70
CONECT   29   30   31   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   75
CONECT   34   76
END

HMDB0060120
     RDKit          3D
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.0950    4.7191    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    4.8432    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    3.5488    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    2.3965    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.5963   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.7866    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.0029    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.8385   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.4399   -0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4367   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.7676    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5887    0.2208    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.1522    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.4119   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.7465    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.3384    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    1.5982    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    2.7182    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    3.9062    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    3.8944   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    5.0846    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -2.0323    0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.0491   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8894   -3.8334   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -4.9300   -1.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737   -5.1193   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -6.0587   -3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -4.2483   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -4.9559   -1.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8174   -4.1290   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -4.7138   -0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7785   -3.8574   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.9844    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675   -3.4479    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.4021    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    3.9648   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    5.6856    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    5.2812    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    5.5882    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    3.7057    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    3.3234    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    2.2190    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    1.4919    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    1.8684   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.5885   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    3.6452    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.3322    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.9927   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.8087   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.7282    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.2162   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.8567   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.1595    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    0.6154    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.7734    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.9260    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -1.2822   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.4973   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -1.7159    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -0.8536   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.5041    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.0017    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.4218   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.9574    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    2.9635    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    2.4467    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    5.1089    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.6883   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -5.8688   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -4.3631   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -5.9932   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -4.4711   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -5.6516   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -4.2362   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -4.8217    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -3.8496    1.0836 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  6
 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
 18 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  6
 25 69  1  1
 28 70  1  0
 29 71  1  6
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  1
 34 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Hydroxy-octadec-12Z-enoate-9-b-D-glucuronide	Generator
10-Hydroxy-octadec-12Z-enoate-9-β-D-glucuronide	Generator
10-Hydroxy-octadec-12Z-enoic acid-9-b-D-glucuronide	Generator
10-Hydroxy-octadec-12Z-enoic acid-9-beta-D-glucuronide	Generator
10-Hydroxy-octadec-12Z-enoic acid-9-β-D-glucuronide	Generator

Chemical Formula

C₂₄H₄₂O₁₀

Average Molecular Weight

490.5843

Monoisotopic Molecular Weight

490.277797564

IUPAC Name

(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1

InChI Key

IRADJQUIAYBZPY-WKVBQAANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Long-chain fatty acid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0060120)

Biofluid or Excreta

Blood (HMDB: HMDB0060120)
Urine (HMDB: HMDB0060120)

Organ

Liver (HMDB: HMDB0060120)
Kidney (HMDB: HMDB0060120)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060120)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060120)

Cellular substructure

Membrane (HMDB: HMDB0060120)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0060120)

Source

Endogenous

Endogenous (HMDB: HMDB0060120)

Animal

Animal (HMDB: HMDB0060120)

Exogenous

Food

Food (HMDB: HMDB0060120)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0060120)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0060120)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0060120)

Role

Biological role

Energy source (HMDB: HMDB0060120)

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
Water Solubility	0.33 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.87	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	122.71 m³·mol⁻¹	ChemAxon
Polarizability	53.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	216.317	31661259
DarkChem	[M-H]-	215.262	31661259
DeepCCS	[M+H]+	215.275	30932474
DeepCCS	[M-H]-	213.044	30932474
DeepCCS	[M-2H]-	247.157	30932474
DeepCCS	[M+Na]+	222.285	30932474
AllCCS	[M+H]+	225.0	32859911
AllCCS	[M+H-H2O]+	223.3	32859911
AllCCS	[M+NH4]+	226.6	32859911
AllCCS	[M+Na]+	227.0	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide	CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	4475.1	Standard polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide	CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	3595.7	Standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide	CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	3657.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3547.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #2	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3498.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #3	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3572.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #4	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3546.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #5	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3547.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TMS,isomer #6	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3517.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3433.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #10	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3517.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #11	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3531.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #12	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3528.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #13	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3503.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #14	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3513.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #15	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3487.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3484.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3536.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3523.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3508.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #6	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3455.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #7	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3475.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #8	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3470.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TMS,isomer #9	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3462.1	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3441.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #10	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3514.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #11	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3473.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #12	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3468.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #13	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3448.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #14	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3468.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #15	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3470.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #16	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3459.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #17	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3514.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #18	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3523.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #19	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3511.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3466.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #20	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3500.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3468.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3446.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3529.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #6	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3523.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #7	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3494.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #8	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3533.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TMS,isomer #9	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3525.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3479.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #10	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3515.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #11	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3461.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #12	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3483.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #13	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3464.1	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #14	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3462.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #15	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3514.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3481.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3461.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3485.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3483.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #6	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3474.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #7	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3531.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #8	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3544.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,4TMS,isomer #9	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3527.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3464.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3484.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3468.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3489.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3525.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,5TMS,isomer #6	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3469.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3783.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3774.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #3	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3791.1	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3760.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #5	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3771.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,1TBDMS,isomer #6	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3787.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	3978.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #10	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3994.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #11	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3976.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #12	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3972.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #13	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3971.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #14	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3963.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #15	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3977.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3988.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4000.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3974.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3973.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #6	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	3989.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #7	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3973.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #8	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3942.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,2TBDMS,isomer #9	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3958.5	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #1	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O	4201.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #10	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4175.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #11	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4181.1	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #12	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4152.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #13	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4170.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #14	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4148.6	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #15	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4145.1	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #16	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4144.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #17	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4180.3	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #18	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4199.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #19	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4161.8	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4188.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #20	CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4175.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #3	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4161.4	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4169.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #5	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4214.0	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #6	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4189.2	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #7	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4193.9	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #8	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4188.7	Semi standard non polar	33892256
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide,3TBDMS,isomer #9	CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4179.1	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 - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-5913700000-0ca2cb4c275bafc5d1ef	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-014i-9520335000-7bd2f7db3685076a5aec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 10V, Positive-QTOF	splash10-00dj-0052900000-28d7179e74577531b821	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 20V, Positive-QTOF	splash10-00kb-2693200000-0d9b4b47bfbdd2081e12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 40V, Positive-QTOF	splash10-014j-9571000000-e4b4d40c740df78f138c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 10V, Negative-QTOF	splash10-01w1-1213900000-9256958435c500035c9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 20V, Negative-QTOF	splash10-03dj-3689800000-482dd20076369d803292	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 40V, Negative-QTOF	splash10-03di-8879000000-9c14adf1ac13c26e77f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 10V, Positive-QTOF	splash10-05i4-0161900000-ee24042b7cf5f5912bf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 20V, Positive-QTOF	splash10-004j-6590300000-abcf92add76878f96ebd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 40V, Positive-QTOF	splash10-0api-9400000000-58ed2ae5bc761e92caea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 10V, Negative-QTOF	splash10-000i-0000900000-9d5d812e1b689614c346	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 20V, Negative-QTOF	splash10-01w1-2422900000-cd85fd248e9fd6327c9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 40V, Negative-QTOF	splash10-0mvi-7944300000-814bd12641956c3b88c9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB034574

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

131769832

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide (HMDB0060120)

MOL for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

3D MOL for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

3D SDF for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

3D-SDF for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

PDB for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

3D PDB for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

SMILES for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

INCHI for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

Structure for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

3D Structure for HMDB0060120 (10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra