Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:10:10 UTC

Update Date

2021-09-24 06:10:10 UTC

HMDB ID

HMDB0303981

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9R,10S)-dihydroxystearate

Description

(9r,10s)-dihydroxystearate, also known as 9,10-dihydroxyoctadecanoate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (9r,10s)-dihydroxystearate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9r,10s)-dihydroxystearate can be found in a number of food items such as pulses, sorghum, yautia, and european plum, which makes (9r,10s)-dihydroxystearate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303981
     RDKit          3D
(9R,10S)-dihydroxystearate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.1380   -0.1564    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.6722    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1617    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6618   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -0.0410   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.4899    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.1896    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.2727   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.0898   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -2.1737   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2219   -2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.3106   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8813   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.4200   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -0.3843   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -0.8381   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.3311    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.2693    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.8007    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    1.5783    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    2.5095    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    1.2706    4.2331 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.1960    0.0942    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    0.1424    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -1.2272    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.5690    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.9943    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -1.0642    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.3699    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.6297    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.9771   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.8681   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.6798   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -1.1735    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.3534    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.4655    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -2.0919   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.6343   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.0240   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3841   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.9851   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.8635   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.2158   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.5183   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5626   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1197    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.3691   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.3196   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.1641   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3966   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.5300    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.9139    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193    0.9676   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.9402    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -0.8755    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    0.2777    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    1.4874    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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
M  CHG  1  22  -1
M  END


  Mrv1533005141521352D          

 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
   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
   12.0434    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
   13.4724    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
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   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
   15.6158    4.8908    0.0000 O   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
   17.0447    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
   18.4737    5.7158    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
   19.9026    5.7158    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
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
HMDB0303981

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O

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

> <INCHI_KEY>
VACHUYIREGFMSP-UHFFFAOYSA-M

> <FORMULA>
C18H35O4

> <MOLECULAR_WEIGHT>
315.475

> <EXACT_MASS>
315.254083187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32225098759921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dihydroxyoctadecanoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.684097973666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.909717016038154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350944831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1440192571762076

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
100.1537

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-dihydroxystearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303981
     RDKit          3D
(9R,10S)-dihydroxystearate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.1380   -0.1564    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.6722    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1617    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6618   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -0.0410   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.4899    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.1896    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.2727   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.0898   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -2.1737   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2219   -2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.3106   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8813   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.4200   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -0.3843   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -0.8381   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.3311    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.2693    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.8007    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    1.5783    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    2.5095    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    1.2706    4.2331 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.1960    0.0942    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    0.1424    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -1.2272    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.5690    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.9943    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -1.0642    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.3699    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.6297    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.9771   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.8681   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.6798   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -1.1735    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.3534    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.4655    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -2.0919   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.6343   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.0240   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3841   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.9851   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.8635   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.2158   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.5183   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5626   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1197    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.3691   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.3196   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.1641   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3966   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.5300    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.9139    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193    0.9676   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.9402    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -0.8755    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    0.2777    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    1.4874    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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
M  CHG  1  22  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         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      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  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      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0303981
HETATM    1  C1  UNL     1       8.138  -0.156   2.029  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.231   0.672   1.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.003  -0.162   0.797  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.115   0.662  -0.068  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.863  -0.041  -0.516  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.962  -0.490   0.585  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.758  -1.190   0.008  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.979  -0.273  -0.907  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.215  -1.090  -1.437  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.411  -2.174  -2.102  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.948  -0.222  -2.450  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.048   0.311  -3.366  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.656   0.881  -1.761  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.697   0.420  -0.773  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.782  -0.384  -1.406  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.789  -0.838  -0.386  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.413   0.331   0.318  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.426  -0.269   1.302  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.123   0.801   2.095  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.163   1.578   2.886  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.513   2.509   2.360  1.00  0.00           O  
HETATM   22  O4  UNL     1      -5.980   1.271   4.233  1.00  0.00           O1-
HETATM   23  H1  UNL     1       9.196   0.094   1.743  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.045   0.142   3.086  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.972  -1.227   1.909  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.931   1.569   1.738  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.775   0.994   0.247  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.289  -1.064   0.260  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.505  -0.370   1.779  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.815   1.630   0.434  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.700   0.977  -0.961  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.155  -0.868  -1.175  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.272   0.680  -1.157  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.453  -1.173   1.306  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.574   0.353   1.200  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.042  -1.466   0.828  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.045  -2.092  -0.584  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.652   0.634  -0.379  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.545  -0.024  -1.852  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.826  -1.384  -0.597  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.561  -1.985  -3.052  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.628  -0.864  -3.066  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.268   1.216  -3.087  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.933   1.518  -1.225  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.140   1.563  -2.519  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.266  -0.120   0.072  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.146   1.369  -0.359  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.312  -1.320  -1.823  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.339   0.164  -2.193  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.572  -1.397  -0.962  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.274  -1.530   0.323  1.00  0.00           H  
HETATM   52  H30 UNL     1      -4.654   0.914   0.894  1.00  0.00           H  
HETATM   53  H31 UNL     1      -5.919   0.968  -0.412  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.826  -0.940   1.953  1.00  0.00           H  
HETATM   55  H33 UNL     1      -7.123  -0.875   0.702  1.00  0.00           H  
HETATM   56  H34 UNL     1      -7.866   0.278   2.741  1.00  0.00           H  
HETATM   57  H35 UNL     1      -7.681   1.487   1.400  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   11   40
CONECT   10   41
CONECT   11   12   13   42
CONECT   12   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
END

HMDB0303981
     RDKit          3D
(9R,10S)-dihydroxystearate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.1380   -0.1564    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.6722    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1617    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6618   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -0.0410   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.4899    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.1896    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.2727   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.0898   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -2.1737   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.2219   -2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.3106   -3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8813   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.4200   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -0.3843   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -0.8381   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    0.3311    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.2693    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.8007    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    1.5783    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    2.5095    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    1.2706    4.2331 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.1960    0.0942    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    0.1424    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -1.2272    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    1.5690    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.9943    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -1.0642    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.3699    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.6297    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.9771   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.8681   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.6798   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -1.1735    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.3534    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.4655    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -2.0919   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.6343   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.0240   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3841   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.9851   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.8635   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.2158   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.5183   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5626   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1197    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.3691   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.3196   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.1641   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3966   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.5300    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.9139    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193    0.9676   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.9402    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -0.8755    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    0.2777    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    1.4874    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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
M  CHG  1  22  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Dihydroxyoctadecanoate	ChEBI
9,10-Dihydroxyoctadecanoic acid	Generator
9,10-Dihydroxystearic acid	Generator
(9R,10S)-Dihydroxystearic acid	Generator

Chemical Formula

C₁₈H₃₅O₄

Average Molecular Weight

315.475

Monoisotopic Molecular Weight

315.254083187

IUPAC Name

9,10-dihydroxyoctadecanoate

Traditional Name

9,10-dihydroxystearate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O

InChI Identifier

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

InChI Key

VACHUYIREGFMSP-UHFFFAOYSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxy fatty acid anion (CHEBI:85197 )
long-chain fatty acid anion (CHEBI:85197 )
a wax ester (CPD-9002 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303981)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.92	ALOGPS
logP	4.68	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.59 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	100.15 m³·mol⁻¹	ChemAxon
Polarizability	39.32 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
AllCCS	[M+H]+	188.877	32859911
AllCCS	[M+H-H2O]+	186.079	32859911
AllCCS	[M+Na]+	192.207	32859911
AllCCS	[M+NH4]+	191.464	32859911
AllCCS	[M-H]-	180.496	32859911
AllCCS	[M+Na-2H]-	181.35	32859911
AllCCS	[M+HCOO]-	182.446	32859911
DeepCCS	[M+H]+	186.435	30932474
DeepCCS	[M-H]-	182.801	30932474
DeepCCS	[M-2H]-	218.959	30932474
DeepCCS	[M+Na]+	195.25	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.6311 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2951.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	370.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	829.5 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	757.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1616.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.1 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	1714.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	548.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.6 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	17.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9R,10S)-dihydroxystearate 10V, Negative-QTOF	splash10-0002-0092000000-842ae4ad49a5bc434229	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9R,10S)-dihydroxystearate 20V, Negative-QTOF	splash10-006w-0961000000-f9ed8a96215edc073f4f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9R,10S)-dihydroxystearate 40V, Negative-QTOF	splash10-0a4l-2900000000-32dcc56efb439b16a626	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030131

KNApSAcK ID

Not Available

Chemspider ID

13600116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21993141

PDB ID

Not Available

ChEBI ID

85197

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

Not Available

Showing metabocard for (9R,10S)-dihydroxystearate (HMDB0303981)

MOL for HMDB0303981 ((9R,10S)-dihydroxystearate)

3D MOL for HMDB0303981 ((9R,10S)-dihydroxystearate)

3D SDF for HMDB0303981 ((9R,10S)-dihydroxystearate)

3D-SDF for HMDB0303981 ((9R,10S)-dihydroxystearate)

PDB for HMDB0303981 ((9R,10S)-dihydroxystearate)

3D PDB for HMDB0303981 ((9R,10S)-dihydroxystearate)

SMILES for HMDB0303981 ((9R,10S)-dihydroxystearate)

INCHI for HMDB0303981 ((9R,10S)-dihydroxystearate)

Structure for HMDB0303981 ((9R,10S)-dihydroxystearate)

3D Structure for HMDB0303981 ((9R,10S)-dihydroxystearate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra