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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 09:54:57 UTC

Update Date

2021-09-14 15:46:46 UTC

HMDB ID

HMDB0010201

Secondary Accession Numbers

HMDB10201

Metabolite Identification

Common Name

12,13-DiHODE

Description

12,13-DiHODE, also known as a-12,13-dihode, 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. Thus, 12,13-dihode is considered to be an octadecanoid. Based on a literature review very few articles have been published on 12,13-DiHODE.

Structure

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

HMDB0010201
     RDKit          3D
12,13-DiHODE
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.6520   -1.0775   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -0.9313   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.0981   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -2.1330   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -1.1825   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.2627   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    1.0412    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    0.8707   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.0235   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.4755    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.5389    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.1901    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.7134    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.4566    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    1.9933    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9670    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.0062    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.0857    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.5843   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -1.7266   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.8863   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -1.5962   -1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863   -0.0668   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741   -1.7852   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -1.4577   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    0.0209   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -1.0098    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.0953   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -3.2186   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.5097   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -1.3857    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    0.4148   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    0.5778    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.2099   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.1580   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.3702    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.9895   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    0.1180    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.5463    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.3174   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.2102    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.7482    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.2524    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.6115    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.7372    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.4157   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    1.3995   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.5291    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.4982    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.7753   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -1.7100    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0555    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    0.1583   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0026   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  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
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END


  Mrv0541 02241200322D          

 22 21  0  0  0  0            999 V2000
   17.2369  -11.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -8.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -7.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920   -6.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8079   -9.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2355   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0934   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -4.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3789   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6645   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -4.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3789   -8.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6645  -10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -4.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -3.7281    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 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010201

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-

> <INCHI_KEY>
RGRKFKRAFZJQMS-OOHFSOINSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30893835310912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
3.9602546603333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840482804477233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881672832936115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743022583472804

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
91.54979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010201
     RDKit          3D
12,13-DiHODE
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.6520   -1.0775   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -0.9313   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.0981   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -2.1330   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -1.1825   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.2627   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    1.0412    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    0.8707   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.0235   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.4755    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.5389    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.1901    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.7134    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.4566    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    1.9933    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9670    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.0062    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.0857    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.5843   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -1.7266   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.8863   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -1.5962   -1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863   -0.0668   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741   -1.7852   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -1.4577   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    0.0209   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -1.0098    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.0953   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -3.2186   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.5097   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -1.3857    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    0.4148   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    0.5778    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.2099   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.1580   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.3702    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.9895   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    0.1180    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.5463    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.3174   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.2102    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.7482    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.2524    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.6115    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.7372    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.4157   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    1.3995   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.5291    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.4982    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.7753   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -1.7100    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0555    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    0.1583   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0026   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  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
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      32.176 -20.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.842 -20.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.842 -18.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.172 -15.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.172 -13.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.506 -16.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.838 -13.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.506 -17.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.838 -11.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.508 -17.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.840 -18.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.505 -10.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.174 -18.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.173 -17.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.505  -9.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.841 -17.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.507 -18.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.171  -8.499   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.841 -16.199   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.507 -20.049   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.837  -9.269   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.171  -6.959   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    3   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   17   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    HMDB0010201
HETATM    1  C1  UNL     1      -7.652  -1.078  -1.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.821  -0.931  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.964  -2.098  -0.311  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.696  -2.133  -0.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.640  -1.183  -0.281  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.739   0.263  -0.419  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.378   1.041   0.486  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.429   0.871  -0.902  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.760   2.024  -1.703  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.567   1.476   0.182  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.192   0.539   1.203  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.053   0.190   1.443  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.183   0.713   0.701  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.177   1.457   1.583  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.336   1.993   0.825  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.150   0.967   0.116  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.702  -0.006   1.110  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.546  -1.086   0.491  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.734  -0.584  -0.244  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.486  -1.727  -0.808  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.055  -2.886  -0.608  1.00  0.00           O  
HETATM   22  O4  UNL     1       8.650  -1.596  -1.552  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.986  -0.067  -2.096  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.474  -1.785  -1.624  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.984  -1.458  -2.564  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.354   0.021  -0.481  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.618  -1.010   0.321  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.557  -3.095  -0.233  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.304  -3.219  -0.095  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.875  -1.510  -1.139  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.899  -1.386   0.596  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.391   0.415  -1.398  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.674   0.578   1.321  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.844   0.210  -1.519  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.981   2.158  -2.293  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.145   2.370   0.628  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.753   1.990  -0.373  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.991   0.118   1.860  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.236  -0.546   2.260  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.029   1.317  -0.172  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.739  -0.210   0.316  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.476   0.748   2.381  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.597   2.252   2.097  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.942   2.611   1.521  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.925   2.737   0.079  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.458   0.416  -0.588  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.924   1.400  -0.549  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.846  -0.529   1.598  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.271   0.498   1.900  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.913  -1.775  -0.102  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.927  -1.710   1.349  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.444  -0.055   0.449  1.00  0.00           H  
HETATM   53  H31 UNL     1       6.501   0.158  -1.032  1.00  0.00           H  
HETATM   54  H32 UNL     1       9.372  -1.003  -1.216  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   22   54
END

HMDB0010201
     RDKit          3D
12,13-DiHODE
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.6520   -1.0775   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -0.9313   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.0981   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -2.1330   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -1.1825   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.2627   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    1.0412    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    0.8707   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.0235   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.4755    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.5389    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.1901    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.7134    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.4566    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    1.9933    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9670    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.0062    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.0857    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.5843   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -1.7266   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.8863   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -1.5962   -1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9863   -0.0668   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741   -1.7852   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -1.4577   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    0.0209   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -1.0098    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.0953   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -3.2186   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.5097   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -1.3857    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    0.4148   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    0.5778    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.2099   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.1580   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.3702    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.9895   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    0.1180    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.5463    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.3174   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.2102    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.7482    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.2524    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.6115    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.7372    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.4157   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    1.3995   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.5291    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.4982    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.7753   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -1.7100    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0555    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    0.1583   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0026   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  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
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoate	HMDB
(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid	HMDB
(9Z,15Z)-12,13-Dihydroxyoctadeca-9,15-dienoate	HMDB
(9Z,15Z)-12,13-Dihydroxyoctadeca-9,15-dienoic acid	HMDB
a-12,13-DiHODE	HMDB
alpha-12,13-DiHODE	HMDB
Α-12,13-dihode	HMDB

Chemical Formula

C₁₈H₃₂O₄

Average Molecular Weight

312.4443

Monoisotopic Molecular Weight

312.230059512

IUPAC Name

(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

Traditional Name

(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000046 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21359215)

Cellular substructure

Membrane (HMDB: HMDB0010201)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	5.03	ALOGPS
logP	3.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-3.2	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	14	ChemAxon
Refractivity	91.55 m³·mol⁻¹	ChemAxon
Polarizability	37.31 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]+	183.753	31661259
DarkChem	[M-H]-	179.161	31661259
DeepCCS	[M+H]+	181.311	30932474
DeepCCS	[M-H]-	178.953	30932474
DeepCCS	[M-2H]-	211.84	30932474
DeepCCS	[M+Na]+	187.404	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,13-DiHODE	CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O	3986.7	Standard polar	33892256
12,13-DiHODE	CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O	2287.9	Standard non polar	33892256
12,13-DiHODE	CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O	2449.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,13-DiHODE,1TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(O)C/C=C\CCCCCCCC(=O)O	2605.5	Semi standard non polar	33892256
12,13-DiHODE,1TMS,isomer #2	CC/C=C\CC(O)C(C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C	2615.8	Semi standard non polar	33892256
12,13-DiHODE,1TMS,isomer #3	CC/C=C\CC(O)C(O)C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2570.5	Semi standard non polar	33892256
12,13-DiHODE,2TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C	2631.0	Semi standard non polar	33892256
12,13-DiHODE,2TMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C)C(O)C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2572.6	Semi standard non polar	33892256
12,13-DiHODE,2TMS,isomer #3	CC/C=C\CC(O)C(C/C=C\CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2570.7	Semi standard non polar	33892256
12,13-DiHODE,3TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(C/C=C\CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2577.5	Semi standard non polar	33892256
12,13-DiHODE,1TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\CCCCCCCC(=O)O	2854.6	Semi standard non polar	33892256
12,13-DiHODE,1TBDMS,isomer #2	CC/C=C\CC(O)C(C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2863.7	Semi standard non polar	33892256
12,13-DiHODE,1TBDMS,isomer #3	CC/C=C\CC(O)C(O)C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2804.8	Semi standard non polar	33892256
12,13-DiHODE,2TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3075.6	Semi standard non polar	33892256
12,13-DiHODE,2TBDMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3027.2	Semi standard non polar	33892256
12,13-DiHODE,2TBDMS,isomer #3	CC/C=C\CC(O)C(C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3030.5	Semi standard non polar	33892256
12,13-DiHODE,3TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3242.3	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 - 12,13-DiHODE GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-7890000000-1f593c78df5e56f75e4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,13-DiHODE GC-MS (3 TMS) - 70eV, Positive	splash10-076r-9442540000-37c208df287828872c0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,13-DiHODE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,13-DiHODE 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 - 12,13-DiHODE 10V, Positive-QTOF	splash10-0002-0192000000-915dc887d4c23876f26f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 20V, Positive-QTOF	splash10-014i-9850000000-f06b31649d76e0fba7a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 40V, Positive-QTOF	splash10-014r-9500000000-195d408f338563596c18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 10V, Negative-QTOF	splash10-03di-0059000000-c6200bd4e6b560b8596e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 20V, Negative-QTOF	splash10-03xv-5493000000-64d8c2022162e04a6aa5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 40V, Negative-QTOF	splash10-0a4j-9420000000-156c88934784a3a16e14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 10V, Negative-QTOF	splash10-03di-0019000000-b31bbe8a661ec53c1e47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 20V, Negative-QTOF	splash10-03dl-2794000000-49f385d42109b303327a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 40V, Negative-QTOF	splash10-0002-9410000000-707d29171f87feaf7a5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 10V, Positive-QTOF	splash10-002b-2692000000-9ea2c15f6427c5b77e37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 20V, Positive-QTOF	splash10-00os-9630000000-1c262d6dde0856e55e64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,13-DiHODE 40V, Positive-QTOF	splash10-067l-9200000000-f75a6128b01c3340419a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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 and Quantified	<0.0002 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.000219 +/- 0.00012 uM	Adult (>18 years old)	Both	Normal	21359215	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

FDB027356

KNApSAcK ID

Not Available

Chemspider ID

17220750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061067

PDB ID

Not Available

ChEBI ID

88461

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 12,13-DiHODE (HMDB0010201)

MOL for HMDB0010201 (12,13-DiHODE)

3D MOL for HMDB0010201 (12,13-DiHODE)

3D SDF for HMDB0010201 (12,13-DiHODE)

3D-SDF for HMDB0010201 (12,13-DiHODE)

PDB for HMDB0010201 (12,13-DiHODE)

3D PDB for HMDB0010201 (12,13-DiHODE)

SMILES for HMDB0010201 (12,13-DiHODE)

INCHI for HMDB0010201 (12,13-DiHODE)

Structure for HMDB0010201 (12,13-DiHODE)

3D Structure for HMDB0010201 (12,13-DiHODE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra