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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:40:38 UTC

Update Date

2021-09-26 22:52:19 UTC

HMDB ID

HMDB0244523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid

Description

(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (9z,11e,13s,15z)-13-hydroxyoctadeca-9,11,15-trienoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244523
     RDKit          3D
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.6479   -0.6497    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1958   -1.0350    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -0.5166   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3260   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    0.9411   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6093   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.7715   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.2819    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.2642    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.5908   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.5125   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.1162    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.0741    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.6437   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.2311   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.9953   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.1290    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7779   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.6072    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.5062    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -2.5203   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -0.4791    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458    0.2936    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142   -1.4817    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -2.1641    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636   -0.6416    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506   -0.9009   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370    0.6471   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.5935    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    2.0608   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    0.9403   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.2102   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.7877    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.7705    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.1038   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.0180   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.6523    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.8256   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.6378    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.6508    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.1054   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -1.5305    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.9487   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.4067   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.5674   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.7665    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.5131    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.7978    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -1.4687   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.2041   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -2.6880    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END


  Mrv0541 02251203242D          

 21 20  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244523

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC(O)C=CC=CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)

> <INCHI_KEY>
KLLGGGQNRTVBSU-UHFFFAOYSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.810277024422405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxyoctadeca-9,11,15-trienoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.829144070666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72082648669591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167393780728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710604596129

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.1509

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxyoctadeca-9,11,15-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244523
     RDKit          3D
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.6479   -0.6497    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1958   -1.0350    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -0.5166   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3260   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    0.9411   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6093   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.7715   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.2819    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.2642    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.5908   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.5125   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.1162    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.0741    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.6437   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.2311   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.9953   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.1290    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7779   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.6072    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.5062    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -2.5203   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -0.4791    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458    0.2936    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142   -1.4817    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -2.1641    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636   -0.6416    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506   -0.9009   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370    0.6471   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.5935    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    2.0608   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    0.9403   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.2102   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.7877    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.7705    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.1038   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.0180   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.6523    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.8256   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.6378    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.6508    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.1054   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -1.5305    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.9487   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.4067   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.5674   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.7665    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.5131    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.7978    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -1.4687   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.2041   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -2.6880    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.741   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.072   2.461   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.932   2.461   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0244523
HETATM    1  C1  UNL     1      -8.648  -0.650   0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.196  -1.035   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.840  -0.517  -0.805  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.909   0.326  -1.083  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.005   0.941  -0.105  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.544   0.609  -0.403  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.363  -0.771  -0.362  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.727   1.282   0.639  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.408   1.264   0.538  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.787   0.591  -0.584  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.506   0.512  -0.781  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.461   1.116   0.142  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.406   0.074   0.748  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.207  -0.644  -0.296  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.079   0.231  -1.128  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.101   0.995  -0.339  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.046   0.129   0.422  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.815  -0.778  -0.512  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.730  -1.607   0.297  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.790  -1.506   1.541  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.543  -2.520  -0.345  1.00  0.00           O  
HETATM   22  H1  UNL     1      -8.743  -0.479   1.861  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.846   0.294   0.254  1.00  0.00           H  
HETATM   24  H3  UNL     1      -9.314  -1.482   0.462  1.00  0.00           H  
HETATM   25  H4  UNL     1      -7.099  -2.164   0.527  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.564  -0.642   1.296  1.00  0.00           H  
HETATM   27  H6  UNL     1      -7.451  -0.901  -1.654  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.737   0.647  -2.147  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.202   0.594   0.911  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.152   2.061  -0.173  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.279   0.940  -1.440  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.028  -1.210  -0.936  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.194   1.788   1.483  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.874   1.771   1.328  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.443   0.104  -1.335  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.870  -0.018  -1.661  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.040   1.652   1.005  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.153   1.826  -0.394  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.769  -0.638   1.282  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.053   0.651   1.454  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.455  -1.105  -1.003  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.743  -1.531   0.119  1.00  0.00           H  
HETATM   43  H22 UNL     1       3.448   0.949  -1.684  1.00  0.00           H  
HETATM   44  H23 UNL     1       4.574  -0.407  -1.889  1.00  0.00           H  
HETATM   45  H24 UNL     1       5.718   1.567  -1.091  1.00  0.00           H  
HETATM   46  H25 UNL     1       4.644   1.767   0.304  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.565  -0.513   1.172  1.00  0.00           H  
HETATM   48  H27 UNL     1       6.762   0.798   0.951  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.056  -1.469  -0.978  1.00  0.00           H  
HETATM   50  H29 UNL     1       7.356  -0.204  -1.297  1.00  0.00           H  
HETATM   51  H30 UNL     1       9.461  -2.688   0.046  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6   29   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   20   21
CONECT   21   51
END

HMDB0244523
     RDKit          3D
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.6479   -0.6497    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1958   -1.0350    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -0.5166   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3260   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    0.9411   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6093   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.7715   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.2819    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.2642    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.5908   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.5125   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.1162    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.0741    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.6437   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.2311   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.9953   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.1290    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7779   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.6072    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.5062    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -2.5203   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -0.4791    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458    0.2936    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142   -1.4817    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -2.1641    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636   -0.6416    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506   -0.9009   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370    0.6471   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.5935    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    2.0608   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    0.9403   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.2102   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.7877    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.7705    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.1038   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.0180   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.6523    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.8256   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.6378    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.6508    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.1054   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -1.5305    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.9487   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.4067   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.5674   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.7665    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.5131    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.7978    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -1.4687   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.2041   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -2.6880    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoate	Generator

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

13-hydroxyoctadeca-9,11,15-trienoic acid

Traditional Name

13-hydroxyoctadeca-9,11,15-trienoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC(O)C=CC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)

InChI Key

KLLGGGQNRTVBSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.39	ALOGPS
logP	4.83	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	91.15 m³·mol⁻¹	ChemAxon
Polarizability	36.81 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
DeepCCS	[M+H]+	172.674	30932474
DeepCCS	[M-H]-	169.571	30932474
DeepCCS	[M-2H]-	205.417	30932474
DeepCCS	[M+Na]+	181.386	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.3	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	178.9	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	182.2	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.	7.69 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2577 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2871.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	351.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	219.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	526.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	798.9 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	531.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1775.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	589.7 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	1514.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	421.3 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid	CCC=CCC(O)C=CC=CCCCCCCCC(O)=O	3911.9	Standard polar	33892256
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid	CCC=CCC(O)C=CC=CCCCCCCCC(O)=O	2290.9	Standard non polar	33892256
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid	CCC=CCC(O)C=CC=CCCCCCCCC(O)=O	2397.5	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 - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-9660000000-cdd31a587f020c6bb71f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 10V, Positive-QTOF	splash10-004i-0590000000-bd893bd94b5a258e0c27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 20V, Positive-QTOF	splash10-0561-3920000000-0a0eff6d89655b3e7e3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 40V, Positive-QTOF	splash10-067i-9700000000-dd60260108f968b4a153	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 10V, Negative-QTOF	splash10-002f-0090000000-e447b375f3a269ef2976	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 20V, Negative-QTOF	splash10-004l-1390000000-d48b71d8fb0d418ae2de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid 40V, Negative-QTOF	splash10-0006-9310000000-070b30fb068bd05ccdb9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027358

KNApSAcK ID

Not Available

Chemspider ID

21237593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394276

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid (HMDB0244523)

MOL for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

3D MOL for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

3D SDF for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

3D-SDF for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

PDB for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

3D PDB for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

SMILES for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

INCHI for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

Structure for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

3D Structure for HMDB0244523 ((9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra