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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:19 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038940

Secondary Accession Numbers

HMDB38940

Metabolite Identification

Common Name

(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid

Description

(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid.

Structure

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

HMDB0038940
     RDKit          3D
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.0477    1.4692    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268    0.2771   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.2165   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -1.2295   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    0.4172    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.4235    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.1853   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    0.7022   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.2746   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.1079   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.2439   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -1.1471   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1639    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -2.0882    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.1864    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.5366    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.5552    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    0.3559    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.9366    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0935    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -0.0508   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.3003   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.2726   -2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    0.5334   -2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    2.3156    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    1.8248    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    1.2955    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643   -0.5791    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386    0.5314   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.2056   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.0120    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.8582   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    1.7324   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.0307   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.6659   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.0187   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2883    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.0168   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.5390    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    0.8525    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.1075   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.4740    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -1.5321    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.5558    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.5722   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    1.2409    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.3539    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.0596    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -1.7688    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -2.0741    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.2072   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -0.0860    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    0.9822   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    0.9218   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv0541 05061310452D          

 24 23  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038940

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24)

> <INCHI_KEY>
DRPDZKNSZVIOQR-UHFFFAOYSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.4272

> <EXACT_MASS>
342.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.655575189475734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-9,15,16-trioxooctadecanoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.4011245926666653

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.041648386439725

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.550449811123033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7617876361554936

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
89.82889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-9,15,16-trioxooctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038940
     RDKit          3D
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.0477    1.4692    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268    0.2771   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.2165   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -1.2295   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    0.4172    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.4235    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.1853   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    0.7022   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.2746   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.1079   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.2439   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -1.1471   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1639    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -2.0882    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.1864    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.5366    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.5552    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    0.3559    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.9366    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0935    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -0.0508   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.3003   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.2726   -2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    0.5334   -2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    2.3156    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    1.8248    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    1.2955    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643   -0.5791    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386    0.5314   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.2056   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.0120    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.8582   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    1.7324   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.0307   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.6659   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.0187   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2883    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.0168   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.5390    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    0.8525    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.1075   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.4740    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -1.5321    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.5558    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.5722   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    1.2409    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.3539    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.0596    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -1.7688    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -2.0741    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.2072   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -0.0860    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    0.9822   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    0.9218   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      26.482   9.129   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.814  12.979   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.147   9.129   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   12                                                       
CONECT    8   10   11                                                       
CONECT    9    6   14                                                       
CONECT   10    8   15                                                       
CONECT   11    8   17                                                       
CONECT   12    7   18                                                       
CONECT   13   14   15                                                       
CONECT   14    9   13   19                                                  
CONECT   15   10   13   20                                                  
CONECT   16    2   17   21                                                  
CONECT   17   11   16   22                                                  
CONECT   18   12   23   24                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0038940
HETATM    1  C1  UNL     1      -8.048   1.469   0.831  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.027   0.277  -0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.674  -0.217  -0.400  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.592  -1.230  -1.135  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.485   0.417   0.085  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.435   1.424   0.811  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.139  -0.185  -0.315  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.636   0.702  -1.405  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.384   0.275  -2.039  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.228   0.108  -1.131  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.955   1.244  -0.416  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.094  -1.147  -0.371  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.113  -1.164   0.474  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.176  -2.088   1.299  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.178  -0.186   0.372  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.367  -0.537   1.274  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.394   0.555   1.054  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.627   0.356   1.879  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.330  -0.937   1.594  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.789  -1.093   0.183  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.758  -0.051  -0.280  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.144  -0.300  -1.679  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.664  -1.273  -2.289  1.00  0.00           O  
HETATM   24  O6  UNL     1       8.032   0.533  -2.316  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.534   2.316   0.325  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.099   1.825   0.967  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.545   1.295   1.790  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.564  -0.579   0.422  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.539   0.531  -1.041  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.221  -1.206  -0.646  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.452  -0.012   0.566  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.450   0.858  -2.178  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.559   1.732  -0.942  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.137   1.031  -2.859  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.552  -0.666  -2.662  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.325   0.019  -1.913  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.437   1.288   0.450  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.879  -2.017  -1.126  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.983  -1.539   0.149  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.898   0.853   0.719  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.534  -0.108  -0.674  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.053  -0.474   2.337  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.759  -1.532   1.071  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.983   1.556   1.297  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.605   0.572  -0.039  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.291   1.241   1.787  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.302   0.354   2.954  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.193  -1.060   2.293  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.635  -1.769   1.820  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.350  -2.074   0.139  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.947  -1.207  -0.519  1.00  0.00           H  
HETATM   52  H28 UNL     1       7.681  -0.086   0.338  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.305   0.982  -0.258  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.866   0.922  -1.900  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4    5
CONECT    5    6    6    7
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0038940
     RDKit          3D
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.0477    1.4692    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268    0.2771   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.2165   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -1.2295   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    0.4172    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.4235    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.1853   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    0.7022   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.2746   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.1079   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.2439   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -1.1471   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1639    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -2.0882    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.1864    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.5366    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.5552    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    0.3559    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.9366    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0935    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -0.0508   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.3003   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.2726   -2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    0.5334   -2.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    2.3156    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    1.8248    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    1.2955    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643   -0.5791    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386    0.5314   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.2056   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.0120    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.8582   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    1.7324   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.0307   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.6659   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.0187   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2883    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.0168   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.5390    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    0.8525    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.1075   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.4740    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -1.5321    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.5558    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.5722   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    1.2409    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.3539    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.0596    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -1.7688    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -2.0741    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.2072   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -0.0860    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    0.9822   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    0.9218   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-11-Hydroxy-9,15,16-trioxooctadecanoate	Generator
11-Hydroxy-9,15,16-trioxooctadecanoate	HMDB

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.4272

Monoisotopic Molecular Weight

342.204238692

IUPAC Name

11-hydroxy-9,15,16-trioxooctadecanoic acid

Traditional Name

11-hydroxy-9,15,16-trioxooctadecanoic acid

CAS Registry Number

38076-39-0

SMILES

CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24)

InChI Key

DRPDZKNSZVIOQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Keto fatty acid
Hydroxy fatty acid
Alpha-diketone
Beta-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038940)
Adiposome (HMDB: HMDB0038940)

Biofluid or Excreta

Urine (HMDB: HMDB0038940)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038940)

Source

Endogenous

Endogenous (HMDB: HMDB0038940)

Plant

Plant (HMDB: HMDB0038940)

Animal

Animal (HMDB: HMDB0038940)

Exogenous

Food

Food (HMDB: HMDB0038940)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038940)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038940)

Cellular process

Cell signaling (HMDB: HMDB0038940)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038940)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038940)

Nutrient

Nutrient (HMDB: HMDB0038940)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038940)

Emulsifier (HMDB: HMDB0038940)

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	0.057 g/L	ALOGPS
logP	2.22	ALOGPS
logP	3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.83 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.842	31661259
DarkChem	[M-H]-	185.137	31661259
DeepCCS	[M+H]+	185.752	30932474
DeepCCS	[M-H]-	183.394	30932474
DeepCCS	[M-2H]-	216.281	30932474
DeepCCS	[M+Na]+	191.845	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid	CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O	4135.2	Standard polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid	CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O	2333.7	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid	CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O	2705.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #1	CCC(=O)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C	2740.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #2	CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C	2844.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #3	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O	2819.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #4	CCC(=O)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C	2846.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #5	CCC(=O)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C	2916.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TMS,isomer #6	CCC(=O)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C	2887.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #1	CCC(=O)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2835.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #10	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C	3016.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #11	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C	2958.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #12	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C	2929.0	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2983.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2948.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C	2797.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #3	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2821.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #4	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2899.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #5	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2898.0	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #6	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C	2846.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #7	CCC(=O)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2891.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #8	CCC(=O)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2971.8	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TMS,isomer #9	CCC(=O)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2914.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2817.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2804.2	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #10	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2967.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #10	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2787.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #11	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2948.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #11	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2829.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #12	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2920.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #12	CC=C(O[Si](C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2809.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2964.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2782.0	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2931.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2764.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #15	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3123.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #15	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2805.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #16	CC=C(O[Si](C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3082.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #16	CC=C(O[Si](C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2784.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #2	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2851.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #2	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2760.7	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #3	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2933.8	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #3	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2792.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #4	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2939.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #4	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2750.0	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2993.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2777.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #6	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2906.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #6	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2815.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #7	CC=C(O[Si](C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2920.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #7	CC=C(O[Si](C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2774.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #8	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2919.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #8	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2764.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #9	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2940.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TMS,isomer #9	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2725.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2933.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2818.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2887.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2856.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #3	CC=C(O[Si](C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2904.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #3	CC=C(O[Si](C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2811.0	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #4	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2912.0	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #4	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2800.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #5	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2929.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #5	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2765.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #6	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3047.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #6	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2805.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #7	CC=C(O[Si](C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3055.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #7	CC=C(O[Si](C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2751.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #8	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3034.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #8	CC=C(O[Si](C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2841.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #9	CC=C(O[Si](C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2997.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TMS,isomer #9	CC=C(O[Si](C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2811.2	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,5TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3005.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,5TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2826.0	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,5TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3022.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,5TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2775.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #1	CCC(=O)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3010.8	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #2	CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3090.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O	3067.8	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #4	CCC(=O)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3081.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #5	CCC(=O)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3155.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,1TBDMS,isomer #6	CCC(=O)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3130.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #1	CCC(=O)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3327.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #10	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3468.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #11	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3423.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #12	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3389.0	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3428.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3394.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3295.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #3	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3308.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #4	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3370.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #5	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3411.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3325.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #7	CCC(=O)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3349.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #8	CCC(=O)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3434.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,2TBDMS,isomer #9	CCC(=O)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3396.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3233.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #10	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3682.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #10	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.3	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #11	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3635.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #11	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3279.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #12	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3615.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #12	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.7	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3641.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #13	CCC(=O)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3224.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3615.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #14	CCC(=O)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3190.3	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #15	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3750.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #15	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3256.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #16	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3724.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #16	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3219.7	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #2	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3555.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #2	CCC(=O)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3173.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #3	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3632.5	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #3	CCC(=O)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3276.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #4	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3652.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #4	CCC(=O)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3225.2	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3663.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3189.4	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3618.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3642.7	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3198.7	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #8	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3621.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #8	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3178.1	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #9	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3643.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,3TBDMS,isomer #9	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3135.3	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3870.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3354.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3809.9	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3398.6	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3833.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3367.8	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #4	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3804.2	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #4	CCC(=O)C(=CCCC(CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3328.9	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #5	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3829.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #5	CCC(=O)C(=CCCC(C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3302.5	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3919.6	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(CC(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3356.2	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3945.1	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(C=C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3310.3	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #8	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3921.3	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #8	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)CC(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3418.3	Standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #9	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3916.4	Semi standard non polar	33892256
(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid,4TBDMS,isomer #9	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCCC(O)C=C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3372.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-5930000000-77bebee3394a7482dba5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05ic-9251300000-d094d8962491323907ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 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 - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 10V, Positive-QTOF	splash10-056u-0219000000-f798778bcd7dd258e1fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 20V, Positive-QTOF	splash10-056r-4964000000-aebc83eb226d24a1f3a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9440000000-af0bd23c7300a73d2e36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 10V, Negative-QTOF	splash10-0006-1229000000-f05fd7069c5ed9d96714	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 20V, Negative-QTOF	splash10-0a4u-5943000000-9adc517a076993cf456a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9400000000-c97ffa6281253ad35a91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 10V, Negative-QTOF	splash10-006x-0009000000-073f04dae0dde64a3978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 20V, Negative-QTOF	splash10-0a4u-4294000000-fc0dc89a53fed905af4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9210000000-ba7f38464e652643748a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 10V, Positive-QTOF	splash10-056r-0139000000-f6c36e9b1fb26e79821a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 20V, Positive-QTOF	splash10-0axr-3896000000-38cff5baf9658bdb4f9f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9210000000-85fa4861f977541f4b9f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018416

KNApSAcK ID

Not Available

Chemspider ID

35014698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752496

PDB ID

Not Available

ChEBI ID

168948

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid (HMDB0038940)

MOL for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D MOL for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D SDF for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D-SDF for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

PDB for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D PDB for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

SMILES for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

INCHI for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

Structure for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D Structure for HMDB0038940 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra