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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:26:51 UTC

Update Date

2021-09-26 22:51:55 UTC

HMDB ID

HMDB0244278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10S,17S-DiHDoHE

Description

10S,17S-DiHDoHE belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on 10S,17S-DiHDoHE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10s,17s-dihdohe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10S,17S-DiHDoHE 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


  Mrv1652309102123272D          

 26 25  0  0  0  0            999 V2000
   11.1375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END

HMDB0244278
     RDKit          3D
10S,17S-DiHDoHE
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.6539   -2.2578   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298   -2.6071   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -1.9413   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -1.0651   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -0.3914    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    1.1187   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.3970   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.5217   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.4147   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.8132   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.7170   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.2137    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.1456    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.5836    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7088   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.5717    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    2.0061    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    1.3252    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.0600    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -0.0701    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -0.7514    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -1.6224    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4825   -1.1201   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7284   -1.2206    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7384   -1.7462    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8755   -0.6900   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -2.7918    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -2.6107    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234   -1.1942    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -3.7336   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171   -2.4447   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -2.3003   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.7694   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.5077    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -0.7197    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    1.6648    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.9243   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.9192   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.0279    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    2.2053   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    2.0367   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.8704    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.7697    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.6048    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.2059   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.3487    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    0.6129    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    3.0256    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.7580   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.4113    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.7727    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.5767    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0108   -0.6306    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -2.6628    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -1.6307   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358   -1.6555   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.0469   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5326   -0.2503    0.1648 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  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END


  Mrv1652309102123272D          

 26 25  0  0  0  0            999 V2000
   11.1375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244278

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)

> <INCHI_KEY>
CRDZYJSQHCXHEG-UHFFFAOYSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91188742637712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.290842693666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815640074612506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3076848340144305

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
114.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244278
     RDKit          3D
10S,17S-DiHDoHE
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.6539   -2.2578   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298   -2.6071   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -1.9413   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -1.0651   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -0.3914    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    1.1187   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.3970   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.5217   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.4147   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.8132   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.7170   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.2137    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.1456    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.5836    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7088   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.5717    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    2.0061    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    1.3252    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.0600    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -0.0701    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -0.7514    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -1.6224    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4825   -1.1201   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7284   -1.2206    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7384   -1.7462    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8755   -0.6900   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -2.7918    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -2.6107    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234   -1.1942    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -3.7336   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171   -2.4447   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -2.3003   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.7694   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.5077    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -0.7197    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    1.6648    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.9243   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.9192   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.0279    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    2.2053   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    2.0367   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.8704    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.7697    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.6048    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.2059   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.3487    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    0.6129    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    3.0256    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.7580   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.4113    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.7727    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.5767    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0108   -0.6306    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -2.6628    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -1.6307   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358   -1.6555   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.0469   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5326   -0.2503    0.1648 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  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      20.790  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.020  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.710  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.170  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.400  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.090  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.780  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.170  -4.001   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   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0244278
HETATM    1  C1  UNL     1       8.654  -2.258  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.030  -2.607  -1.318  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.790  -1.941  -1.683  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.015  -1.065  -1.139  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.143  -0.391   0.150  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.246   1.119  -0.144  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.337   1.397  -0.928  1.00  0.00           O  
HETATM    8  C7  UNL     1       5.012   1.522  -0.840  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.832   1.415  -0.260  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.656   1.813  -0.960  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.470   1.717  -0.406  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.245   1.214   0.926  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.036   1.146   1.412  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.114   1.584   0.602  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.237   0.709  -0.480  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.374   1.572   1.452  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.501   2.006   0.635  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.587   1.325   0.357  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.881  -0.060   0.838  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.112  -0.070   1.636  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.183  -0.751   1.355  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.322  -1.622   0.182  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.482  -1.120  -0.672  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.728  -1.221   0.108  1.00  0.00           C  
HETATM   25  O3  UNL     1      -9.738  -1.746   1.226  1.00  0.00           O  
HETATM   26  O4  UNL     1     -10.876  -0.690  -0.493  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.685  -2.792   0.010  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.092  -2.611   0.863  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.923  -1.194   0.102  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.862  -3.734  -1.325  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.817  -2.445  -2.137  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.421  -2.300  -2.725  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.093  -0.769  -1.746  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.126  -0.508   0.679  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.855  -0.720   0.866  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.299   1.665   0.809  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.228   0.924  -1.794  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.084   1.919  -1.866  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.787   1.028   0.732  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.740   2.205  -1.973  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.580   2.037  -0.980  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.042   0.870   1.587  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.135   0.770   2.407  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.907   2.605   0.239  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.087  -0.206  -0.109  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.168   2.349   2.251  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.452   0.613   1.947  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.427   3.026   0.204  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.373   1.758  -0.272  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.068  -0.411   1.530  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.861  -0.773   0.004  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.081   0.577   2.554  1.00  0.00           H  
HETATM   53  H27 UNL     1      -8.011  -0.631   2.082  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.554  -2.663   0.549  1.00  0.00           H  
HETATM   55  H29 UNL     1      -6.422  -1.631  -0.435  1.00  0.00           H  
HETATM   56  H30 UNL     1      -8.536  -1.656  -1.646  1.00  0.00           H  
HETATM   57  H31 UNL     1      -8.350  -0.047  -0.926  1.00  0.00           H  
HETATM   58  H32 UNL     1     -11.533  -0.250   0.165  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0244278
     RDKit          3D
10S,17S-DiHDoHE
 58 57  0  0  0  0  0  0  0  0999 V2000
    8.6539   -2.2578   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298   -2.6071   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -1.9413   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -1.0651   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -0.3914    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    1.1187   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.3970   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.5217   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.4147   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    1.8132   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.7170   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.2137    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.1456    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.5836    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7088   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.5717    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    2.0061    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    1.3252    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.0600    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -0.0701    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -0.7514    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -1.6224    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4825   -1.1201   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7284   -1.2206    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7384   -1.7462    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8755   -0.6900   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -2.7918    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -2.6107    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234   -1.1942    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -3.7336   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171   -2.4447   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -2.3003   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.7694   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.5077    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -0.7197    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    1.6648    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.9243   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.9192   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.0279    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    2.2053   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    2.0367   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.8704    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.7697    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.6048    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.2059   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.3487    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    0.6129    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    3.0256    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.7580   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.4113    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.7727    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.5767    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0108   -0.6306    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -2.6628    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -1.6307   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358   -1.6555   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.0469   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5326   -0.2503    0.1648 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  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₄

Average Molecular Weight

360.494

Monoisotopic Molecular Weight

360.23005951

IUPAC Name

10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

Traditional Name

10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)

InChI Key

CRDZYJSQHCXHEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.95	ALOGPS
logP	4.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-1.3	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	114.42 m³·mol⁻¹	ChemAxon
Polarizability	43.91 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]+	186.247	30932474
DeepCCS	[M-H]-	183.889	30932474
DeepCCS	[M-2H]-	216.776	30932474
DeepCCS	[M+Na]+	192.341	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10S,17S-DiHDoHE	CCC=CCC(O)C=CC=CC=CC(O)CC=CCC=CCCC(O)=O	4988.6	Standard polar	33892256
10S,17S-DiHDoHE	CCC=CCC(O)C=CC=CC=CC(O)CC=CCC=CCCC(O)=O	2659.6	Standard non polar	33892256
10S,17S-DiHDoHE	CCC=CCC(O)C=CC=CC=CC(O)CC=CCC=CCCC(O)=O	2993.1	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 - 10S,17S-DiHDoHE GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6968000000-42e1438e64f55c9f245a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10S,17S-DiHDoHE GC-MS (TBDMS_3_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 - 10S,17S-DiHDoHE 10V, Positive-QTOF	splash10-004l-0019000000-97fdad8df67d2589eddf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10S,17S-DiHDoHE 20V, Positive-QTOF	splash10-004i-0269000000-72a5d50536c188be8444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10S,17S-DiHDoHE 40V, Positive-QTOF	splash10-00nf-9640000000-895940cf126c65e99f7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10S,17S-DiHDoHE 10V, Negative-QTOF	splash10-0a4l-0009000000-68e57cba03b195ced716	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10S,17S-DiHDoHE 20V, Negative-QTOF	splash10-052f-1239000000-818aa17b44afbbce7fe6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10S,17S-DiHDoHE 40V, Negative-QTOF	splash10-007d-7395000000-4f6e70588851d1dd0572	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21236292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394583

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 10S,17S-DiHDoHE (HMDB0244278)

MOL for HMDB0244278 (10S,17S-DiHDoHE)

3D MOL for HMDB0244278 (10S,17S-DiHDoHE)

3D SDF for HMDB0244278 (10S,17S-DiHDoHE)

3D-SDF for HMDB0244278 (10S,17S-DiHDoHE)

PDB for HMDB0244278 (10S,17S-DiHDoHE)

3D PDB for HMDB0244278 (10S,17S-DiHDoHE)

SMILES for HMDB0244278 (10S,17S-DiHDoHE)

INCHI for HMDB0244278 (10S,17S-DiHDoHE)

Structure for HMDB0244278 (10S,17S-DiHDoHE)

3D Structure for HMDB0244278 (10S,17S-DiHDoHE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra