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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:24 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031008

Secondary Accession Numbers

HMDB31008

Metabolite Identification

Common Name

(+)-15,16-Dihydroxyoctadecanoic acid

Description

(+)-15,16-Dihydroxyoctadecanoic 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 (+)-15,16-Dihydroxyoctadecanoic acid.

Structure

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

HMDB0031008
     RDKit          3D
(+)-15,16-Dihydroxyoctadecanoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.7076    1.6584    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0366    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.2915   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    2.6961   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.7003   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.3046    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -0.7723   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5180   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.2124    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0262    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7866   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.3882   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.1939    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.6288    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.0726    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.8975    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -1.1059    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.0084   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.9751   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    2.0406   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    2.9281   -2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    1.9717   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488    0.8842   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455    2.0610    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    2.4857   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0219    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.5405    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.9137   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    2.8227   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.0552   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8962    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.1238   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.0243    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -2.6047   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.2965   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -1.4138    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1566    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -3.1041    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.9524    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.4841   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -2.1326   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    0.2818   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.3946   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.3716    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.1967   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.6919    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.6180   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2436    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9887    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.9441    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -0.5935    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.9717    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -1.6341   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    0.5005    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131   -0.5110   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    0.4195   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.4008   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    2.7185   -1.7032 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
M  END


  Mrv0541 05061305392D          

 22 21  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
   16.3302    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
   17.0447    5.7158    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
   17.7592    6.1283    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
   18.4737    5.7158    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
   19.1881    6.1283    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
   19.9026    5.7158    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
   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
   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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  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
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031008

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C(O)CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)

> <INCHI_KEY>
LSFLNLHTOKKPHT-UHFFFAOYSA-N

> <FORMULA>
C18H36O4

> <MOLECULAR_WEIGHT>
316.476

> <EXACT_MASS>
316.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90466909371074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dihydroxyoctadecanoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.684097973666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.914453369129141

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019654755029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1400735523256866

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
89.31659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,16-dihydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031008
     RDKit          3D
(+)-15,16-Dihydroxyoctadecanoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.7076    1.6584    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0366    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.2915   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    2.6961   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.7003   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.3046    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -0.7723   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5180   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.2124    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0262    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7866   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.3882   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.1939    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.6288    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.0726    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.8975    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -1.1059    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.0084   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.9751   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    2.0406   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    2.9281   -2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    1.9717   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488    0.8842   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455    2.0610    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    2.4857   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0219    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.5405    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.9137   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    2.8227   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.0552   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8962    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.1238   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.0243    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -2.6047   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.2965   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -1.4138    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1566    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -3.1041    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.9524    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.4841   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -2.1326   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    0.2818   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.3946   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.3716    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.1967   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.6919    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.6180   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2436    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9887    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.9441    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -0.5935    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.9717    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -1.6341   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    0.5005    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131   -0.5110   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    0.4195   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.4008   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    2.7185   -1.7032 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  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      30.483  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.484  10.669   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      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.485  11.439   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      19.814  12.979   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.147   9.129   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   22  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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   18                                                       
CONECT   16    2   17   19                                                  
CONECT   17   14   16   20                                                  
CONECT   18   15   21   22                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0031008
HETATM    1  C1  UNL     1      -7.708   1.658   0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.319   1.037   0.444  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.481   1.291  -0.797  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.393   2.696  -0.967  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.091   0.700  -0.699  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.513   1.305   0.431  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.199  -0.772  -0.619  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.911  -1.518  -0.528  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.056  -1.212   0.631  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.780  -2.026   0.639  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.047  -1.787  -0.559  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.504  -0.388  -0.781  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.341   0.194   0.298  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.607  -0.629   0.489  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.479  -0.073   1.569  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.702  -0.898   1.720  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.603  -1.106   0.584  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.321  -0.008  -0.086  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.479   0.975  -0.792  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.311   2.041  -1.461  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.681   2.928  -2.090  1.00  0.00           O  
HETATM   22  O4  UNL     1       7.672   1.972  -1.340  1.00  0.00           O  
HETATM   23  H1  UNL     1      -8.449   0.884  -0.064  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.045   2.061   1.209  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.662   2.486  -0.500  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.495  -0.022   0.657  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.828   1.541   1.279  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.060   0.914  -1.658  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.204   2.823  -1.929  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.574   1.055  -1.632  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.815   0.896   1.259  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.784  -1.124  -1.492  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.828  -1.024   0.281  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.124  -2.605  -0.554  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.340  -1.297  -1.472  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.641  -1.414   1.565  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.731  -0.157   0.713  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.121  -3.104   0.591  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.243  -1.952   1.604  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.936  -2.484  -0.506  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.501  -2.133  -1.457  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.349   0.282  -1.016  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.129  -0.395  -1.718  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.815   0.372   1.247  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.691   1.197  -0.052  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.370  -1.692   0.708  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.147  -0.618  -0.470  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.879  -0.244   2.571  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.642   0.989   1.577  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.306  -1.944   2.008  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.270  -0.593   2.660  1.00  0.00           H  
HETATM   52  H30 UNL     1       6.340  -1.972   0.822  1.00  0.00           H  
HETATM   53  H31 UNL     1       5.022  -1.634  -0.278  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.029   0.500   0.653  1.00  0.00           H  
HETATM   55  H33 UNL     1       7.013  -0.511  -0.847  1.00  0.00           H  
HETATM   56  H34 UNL     1       4.965   0.419  -1.634  1.00  0.00           H  
HETATM   57  H35 UNL     1       4.709   1.401  -0.185  1.00  0.00           H  
HETATM   58  H36 UNL     1       8.234   2.719  -1.703  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    5   28
CONECT    4   29
CONECT    5    6    7   30
CONECT    6   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   21   22
CONECT   22   58
END

HMDB0031008
     RDKit          3D
(+)-15,16-Dihydroxyoctadecanoic acid
 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.7076    1.6584    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0366    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.2915   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    2.6961   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.7003   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.3046    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -0.7723   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5180   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.2124    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0262    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7866   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.3882   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.1939    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.6288    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.0726    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.8975    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -1.1059    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.0084   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.9751   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    2.0406   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    2.9281   -2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    1.9717   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488    0.8842   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455    2.0610    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    2.4857   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0219    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    1.5405    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.9137   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    2.8227   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.0552   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8962    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.1238   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.0243    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -2.6047   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.2965   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -1.4138    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1566    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -3.1041    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.9524    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.4841   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -2.1326   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    0.2818   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.3946   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.3716    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.1967   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.6919    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.6180   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2436    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9887    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.9441    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -0.5935    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.9717    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -1.6341   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    0.5005    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131   -0.5110   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    0.4195   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.4008   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    2.7185   -1.7032 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-15,16-Dihydroxyoctadecanoate	Generator
15,16-Dihydroxy-octadecanoate	HMDB

Chemical Formula

C₁₈H₃₆O₄

Average Molecular Weight

316.476

Monoisotopic Molecular Weight

316.26135964

IUPAC Name

15,16-dihydroxyoctadecanoic acid

Traditional Name

15,16-dihydroxyoctadecanoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)C(O)CCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)

InChI Key

LSFLNLHTOKKPHT-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
Hydroxy fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000174 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031008)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031008)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031008)

Source

Endogenous

Endogenous (HMDB: HMDB0031008)

Animal

Animal (HMDB: HMDB0031008)

Exogenous

Food

Food (HMDB: HMDB0031008)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031008)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031008)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031008)

Lipid metabolism pathway (HMDB: HMDB0031008)

Cellular process

Cell signaling (HMDB: HMDB0031008)

Biochemical process

Lipid transport (HMDB: HMDB0031008)

Role

Biological role

Energy source (HMDB: HMDB0031008)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031008)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96 - 97 °C	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	0.032 g/L	ALOGPS
logP	5.46	ALOGPS
logP	4.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.32 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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]+	182.422	31661259
DarkChem	[M-H]-	180.855	31661259
DeepCCS	[M+H]+	175.5	30932474
DeepCCS	[M-H]-	172.441	30932474
DeepCCS	[M-2H]-	208.562	30932474
DeepCCS	[M+Na]+	184.428	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.68 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5167 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2753.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	273.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	676.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	650.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	119.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1410.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1566.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	282.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	34.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-15,16-Dihydroxyoctadecanoic acid	CCC(O)C(O)CCCCCCCCCCCCCC(O)=O	3853.7	Standard polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid	CCC(O)C(O)CCCCCCCCCCCCCC(O)=O	2351.3	Standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid	CCC(O)C(O)CCCCCCCCCCCCCC(O)=O	2538.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-15,16-Dihydroxyoctadecanoic acid,1TMS,isomer #1	CCC(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC(=O)O	2630.3	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,1TMS,isomer #2	CCC(O)C(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C	2605.3	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,1TMS,isomer #3	CCC(O)C(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2676.0	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TMS,isomer #1	CCC(O[Si](C)(C)C)C(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C	2612.1	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TMS,isomer #2	CCC(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2663.3	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TMS,isomer #3	CCC(O)C(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2642.1	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,3TMS,isomer #1	CCC(O[Si](C)(C)C)C(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2670.6	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,1TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC(=O)O	2885.5	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,1TBDMS,isomer #2	CCC(O)C(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2862.5	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,1TBDMS,isomer #3	CCC(O)C(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2897.2	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3158.2	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3134.8	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,2TBDMS,isomer #3	CCC(O)C(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3114.2	Semi standard non polar	33892256
(+)-15,16-Dihydroxyoctadecanoic acid,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.5	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 - (+)-15,16-Dihydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9460000000-59f30b192bc26c090c1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0fw9-9660560000-3c9b0071c03a33117038	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic 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 - (+)-15,16-Dihydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-014j-0094000000-8bc0750390c81ccecebd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-00o1-3390000000-87418cbc1f1af4790df2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0mix-9830000000-08c040a526f9be7b153e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-014i-1049000000-ad23df6f2161aface3c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-0aor-5093000000-b25f3ff927efbe4922c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9020000000-f9f4e89683dd566e1c66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-0002-2192000000-3a0667ddb2987bd77b4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-053s-6190000000-cfa9f3eacd5541448a50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9200000000-a19048f4bd0c4122b685	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-014i-0029000000-979a9afb82b73160b185	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-0a4i-9070000000-fe0308c1ca016567386e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-15,16-Dihydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-5a951d2ae8f873d7292a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002997

KNApSAcK ID

Not Available

Chemspider ID

4472191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312766

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

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 (+)-15,16-Dihydroxyoctadecanoic acid (HMDB0031008)

MOL for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

3D MOL for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

3D SDF for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

3D-SDF for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

PDB for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

3D PDB for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

SMILES for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

INCHI for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

Structure for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

3D Structure for HMDB0031008 ((+)-15,16-Dihydroxyoctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra