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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:32 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031923

Secondary Accession Numbers

HMDB31923

Metabolite Identification

Common Name

10,20-Dihydroxyeicosanoic acid

Description

10,20-Dihydroxyeicosanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 10,20-Dihydroxyeicosanoic acid.

Structure

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

HMDB0031923
     RDKit          3D
10,20-Dihydroxyeicosanoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.3423   -0.8981    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329   -0.3915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -1.1377   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    1.0100    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    1.1401    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    0.1763    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.2518    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.6514    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.2388    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.9928   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9734    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.3645    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.1348    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.1186   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5619   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.2094   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.8405   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.0447   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.1833   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.1804   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    0.9969   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.6418   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.4629    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2624   -0.7434    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.9947   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    1.7431    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.2455   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1848    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.9140    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    0.5669   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -0.8256    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.2844    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0284    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.6888    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.5416    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.8656   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.4388   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.6919   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -2.0754   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.7208   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.3900    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.2694    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.6610    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    2.1656   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.2952   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.3486   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.2615   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    1.1586   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.1537   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6851    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.7968   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -1.3740   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -1.8608   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.5155    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.0515   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -0.4692   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0595    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.4097    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    1.8308   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    0.4313   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558    1.5393    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6714   -0.1544    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577   -1.4145    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6105   -0.9616    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
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 15 46  1  0
 15 47  1  0
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 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
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 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

  Mrv0541 05061306142D          

 24 23  0  0  0  0            999 V2000
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031923

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCC(O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O4/c21-18-14-10-6-2-1-3-7-11-15-19(22)16-12-8-4-5-9-13-17-20(23)24/h19,21-22H,1-18H2,(H,23,24)

> <INCHI_KEY>
RIIQXYZWFWMFSB-UHFFFAOYSA-N

> <FORMULA>
C20H40O4

> <MOLECULAR_WEIGHT>
344.5292

> <EXACT_MASS>
344.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.794765420944174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,20-dihydroxyicosanoic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.211460294

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019962200908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.19866551571248

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
99.08579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,20-dihydroxyicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031923
     RDKit          3D
10,20-Dihydroxyeicosanoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.3423   -0.8981    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329   -0.3915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -1.1377   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    1.0100    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    1.1401    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    0.1763    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.2518    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.6514    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.2388    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.9928   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9734    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.3645    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.1348    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.1186   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5619   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.2094   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.8405   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.0447   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.1833   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.1804   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    0.9969   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.6418   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.4629    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2624   -0.7434    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.9947   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    1.7431    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.2455   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1848    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.9140    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    0.5669   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -0.8256    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.2844    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0284    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.6888    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.5416    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.8656   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.4388   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.6919   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -2.0754   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.7208   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.3900    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.2694    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.6610    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    2.1656   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.2952   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.3486   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.2615   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    1.1586   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.1537   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6851    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.7968   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -1.3740   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -1.8608   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.5155    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.0515   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -0.4692   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0595    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.4097    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    1.8308   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    0.4313   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558    1.5393    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6714   -0.1544    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577   -1.4145    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6105   -0.9616    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.793  14.313   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   19                                                       
CONECT   17   13   20                                                       
CONECT   18   14   21                                                       
CONECT   19   15   16   22                                                  
CONECT   20   17   23   24                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0031923
HETATM    1  O1  UNL     1       9.342  -0.898   1.268  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.933  -0.392   0.166  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.911  -1.138  -1.020  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.479   1.010   0.182  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.368   1.140   1.224  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.276   0.176   0.725  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.153   0.252   1.692  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.983  -0.651   1.339  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.466  -0.239   0.003  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.309  -0.993  -0.526  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.047  -0.973   0.239  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.402   0.365   0.443  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.383   1.135   1.172  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.154   1.119  -0.802  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.680   0.562  -1.863  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.082   0.209  -1.685  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.482  -0.841  -0.728  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.991  -1.045  -0.744  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.744   0.183  -0.374  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.237  -0.180  -0.441  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.090   0.997  -0.084  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.549   0.642  -0.162  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.892  -0.463   0.779  1.00  0.00           C  
HETATM   24  O4  UNL     1     -10.262  -0.743   0.668  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.643  -0.995  -1.700  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.271   1.743   0.461  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.065   1.246  -0.797  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.990   2.185   1.133  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.677   0.914   2.237  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.024   0.567  -0.295  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.722  -0.826   0.666  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.738   1.284   1.680  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.536   0.028   2.703  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.392  -1.689   1.288  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.255  -0.542   2.164  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.349   0.866  -0.019  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.315  -0.439  -0.725  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.188  -0.692  -1.599  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.634  -2.075  -0.599  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.337  -1.721  -0.207  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.245  -1.390   1.260  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.407   0.269   1.167  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.964   1.661   1.870  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.128   2.166  -0.498  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.188   1.295  -1.261  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.132  -0.349  -2.309  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.641   1.261  -2.775  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.654   1.159  -1.450  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.450  -0.154  -2.705  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.240  -0.685   0.334  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.971  -1.797  -1.003  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.252  -1.374  -1.771  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.290  -1.861  -0.060  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.562   0.515   0.670  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.628   1.052  -1.015  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.492  -0.469  -1.479  1.00  0.00           H  
HETATM   57  H33 UNL     1      -6.425  -1.059   0.196  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.872   1.410   0.926  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.932   1.831  -0.828  1.00  0.00           H  
HETATM   60  H36 UNL     1      -8.858   0.431  -1.209  1.00  0.00           H  
HETATM   61  H37 UNL     1      -9.156   1.539   0.157  1.00  0.00           H  
HETATM   62  H38 UNL     1      -8.671  -0.154   1.808  1.00  0.00           H  
HETATM   63  H39 UNL     1      -8.358  -1.414   0.568  1.00  0.00           H  
HETATM   64  H40 UNL     1     -10.611  -0.962   1.548  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64
END

HMDB0031923
     RDKit          3D
10,20-Dihydroxyeicosanoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.3423   -0.8981    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329   -0.3915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -1.1377   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    1.0100    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    1.1401    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    0.1763    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.2518    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.6514    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.2388    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.9928   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9734    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.3645    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.1348    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.1186   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5619   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.2094   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.8405   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.0447   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    0.1833   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.1804   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897    0.9969   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.6418   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.4629    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2624   -0.7434    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.9947   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    1.7431    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.2455   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1848    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    0.9140    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    0.5669   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -0.8256    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.2844    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0284    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.6888    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.5416    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.8656   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.4388   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.6919   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -2.0754   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.7208   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.3900    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.2694    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.6610    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    2.1656   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.2952   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.3486   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.2615   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    1.1586   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.1537   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6851    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.7968   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -1.3740   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -1.8608   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.5155    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.0515   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -0.4692   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0595    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.4097    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    1.8308   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    0.4313   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558    1.5393    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6714   -0.1544    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577   -1.4145    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6105   -0.9616    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
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 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
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 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,20-Dihydroxyeicosanoate	Generator
10,20-Dihydroxyicosanoate	HMDB

Chemical Formula

C₂₀H₄₀O₄

Average Molecular Weight

344.5292

Monoisotopic Molecular Weight

344.292659768

IUPAC Name

10,20-dihydroxyicosanoic acid

Traditional Name

10,20-dihydroxyicosanoic acid

CAS Registry Number

120727-26-6

SMILES

OCCCCCCCCCCC(O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O4/c21-18-14-10-6-2-1-3-7-11-15-19(22)16-12-8-4-5-9-13-17-20(23)24/h19,21-22H,1-18H2,(H,23,24)

InChI Key

RIIQXYZWFWMFSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031923)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031923)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031923)

Source

Endogenous

Endogenous (HMDB: HMDB0031923)

Plant

Plant (HMDB: HMDB0031923)

Animal

Animal (HMDB: HMDB0031923)

Exogenous

Food

Food (HMDB: HMDB0031923)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031923)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031923)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031923)

Lipid metabolism pathway (HMDB: HMDB0031923)

Cellular process

Cell signaling (HMDB: HMDB0031923)

Biochemical process

Lipid transport (HMDB: HMDB0031923)

Role

Biological role

Energy source (HMDB: HMDB0031923)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031923)

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
Water Solubility	0.0048 g/L	ALOGPS
logP	6.06	ALOGPS
logP	5.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.2	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	19	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	44.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	188.741	31661259
DarkChem	[M-H]-	187.692	31661259
DeepCCS	[M+H]+	188.962	30932474
DeepCCS	[M-H]-	184.942	30932474
DeepCCS	[M-2H]-	221.576	30932474
DeepCCS	[M+Na]+	197.777	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,20-Dihydroxyeicosanoic acid	OCCCCCCCCCCC(O)CCCCCCCCC(O)=O	4035.3	Standard polar	33892256
10,20-Dihydroxyeicosanoic acid	OCCCCCCCCCCC(O)CCCCCCCCC(O)=O	2601.6	Standard non polar	33892256
10,20-Dihydroxyeicosanoic acid	OCCCCCCCCCCC(O)CCCCCCCCC(O)=O	2850.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,20-Dihydroxyeicosanoic acid,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCC(O)CCCCCCCCC(=O)O	2938.9	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(CCCCCCCCCCO)CCCCCCCCC(=O)O	2893.0	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCCCCCCO	2871.9	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C	2945.3	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TMS,isomer #2	C[Si](C)(C)OCCCCCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C	2937.1	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCCCCCCO)O[Si](C)(C)C	2865.7	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,3TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2934.5	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCC(O)CCCCCCCCC(=O)O	3163.7	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCCCCCCCCO)CCCCCCCCC(=O)O	3151.8	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCCCCCCO	3129.2	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3458.9	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCCCCCCCC(O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3449.3	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCCCCCCO)O[Si](C)(C)C(C)(C)C	3403.6	Semi standard non polar	33892256
10,20-Dihydroxyeicosanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCC(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3692.3	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 - 10,20-Dihydroxyeicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-3952000000-80ce5c4109371106319e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,20-Dihydroxyeicosanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00aj-9728350000-1c421b1973260ed81e87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,20-Dihydroxyeicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,20-Dihydroxyeicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 10V, Positive-QTOF	splash10-056s-0019000000-a3496645fead2dc08093	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 20V, Positive-QTOF	splash10-0a7j-1589000000-ac60aa850c3057e7a212	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 40V, Positive-QTOF	splash10-02u4-8980000000-0558ac9dbb0e9afaee98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 10V, Negative-QTOF	splash10-0006-0019000000-5d6a3abaf9fe3e2d9d39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 20V, Negative-QTOF	splash10-002g-1259000000-c84359b476c21381fe4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 40V, Negative-QTOF	splash10-0a4l-9520000000-79baf4d9d2f48de0b88e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 10V, Negative-QTOF	splash10-0006-0009000000-b23c3fbaf8f9c8cf3635	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 20V, Negative-QTOF	splash10-004l-1009000000-248bd6de9e27de2c1fe6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 40V, Negative-QTOF	splash10-054o-8194000000-fc948cf96261ab8b75a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 10V, Positive-QTOF	splash10-056r-0019000000-73356ad36187c674fd53	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 20V, Positive-QTOF	splash10-0a6r-4149000000-cc08ccd796b056ed52ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,20-Dihydroxyeicosanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-9b29536d612908477ce9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008611

KNApSAcK ID

C00056634

Chemspider ID

35013414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14259007

PDB ID

Not Available

ChEBI ID

172568

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 10,20-Dihydroxyeicosanoic acid (HMDB0031923)

MOL for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

3D MOL for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

3D SDF for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

3D-SDF for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

PDB for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

3D PDB for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

SMILES for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

INCHI for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

Structure for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

3D Structure for HMDB0031923 (10,20-Dihydroxyeicosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra