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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-01 17:30:06 UTC

Update Date

2021-09-14 15:43:40 UTC

HMDB ID

HMDB0060048

Secondary Accession Numbers

HMDB60048

Metabolite Identification

Common Name

20-HDoHE

Description

20-HDoHE 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. 20-HDoHE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060048
     RDKit          3D
20-HDoHE
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.9417   -1.6196    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8969    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.7421    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -3.8801    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.5944    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -1.2098    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.0721   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.2941   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    1.4570   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    2.0250   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0886   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.5589   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.5096   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.5944   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.7356   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.3407   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    2.4957    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    2.1328   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860    1.1792   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.4373    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    0.3751    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -1.1236    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.5971    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -0.9471   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -2.9078    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905   -1.7316    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.7738    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -1.2850   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.7079    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -3.2506   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.5199    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -4.3224    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.0831    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.7662   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.4843    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -0.2225   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2774   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    1.2250   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.4259    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.5372    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.1608   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.4074   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.3805   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.2025   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    1.2014   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.4357   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    2.6850    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    3.0043    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.8904   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    3.1200   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4231    1.0471   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8959   -0.2230    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.8579    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    0.6292    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.1824    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -1.6882    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -3.6827    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END


  Mrv0541 05011310302D          

 25 24  0  0  0  0            999 V2000
   -4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060048

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13+,16-14-,19-17+

> <INCHI_KEY>
YUZXOJOCNGKDNI-GZTWONMCSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65190522471231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.521653760666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923431588807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498538440339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6585318151180157

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
112.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060048
     RDKit          3D
20-HDoHE
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.9417   -1.6196    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8969    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.7421    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -3.8801    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.5944    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -1.2098    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.0721   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.2941   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    1.4570   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    2.0250   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0886   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.5589   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.5096   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.5944   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.7356   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.3407   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    2.4957    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    2.1328   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860    1.1792   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.4373    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    0.3751    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -1.1236    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.5971    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -0.9471   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -2.9078    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905   -1.7316    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.7738    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -1.2850   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.7079    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -3.2506   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.5199    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -4.3224    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.0831    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.7662   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.4843    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -0.2225   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2774   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    1.2250   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.4259    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.5372    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.1608   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.4074   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.3805   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.2025   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    1.2014   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.4357   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    2.6850    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    3.0043    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.8904   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    3.1200   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4231    1.0471   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8959   -0.2230    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.8579    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    0.6292    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.1824    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -1.6882    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -3.6827    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 01-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.240  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.700  -5.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
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                                                       
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                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0060048
HETATM    1  C1  UNL     1       7.942  -1.620   0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.169  -2.897   0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.016  -2.742   1.698  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.246  -3.880   1.779  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.140  -1.594   1.322  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.984  -1.210   0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.115  -0.072  -0.300  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.974   0.294  -1.558  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.088   1.457  -1.947  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.490   2.025  -0.734  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.201   2.089  -0.485  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.192   1.559  -1.465  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.601   0.510  -0.796  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.894   0.594  -0.674  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.708   1.736  -1.187  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.370   2.341  -0.030  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.651   2.496   0.041  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.623   2.133  -0.942  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.686   1.179  -0.697  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.980   0.437   0.314  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.226   0.375   1.557  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.886  -1.124   1.764  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.158  -1.597   0.571  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.955  -0.947  -0.471  1.00  0.00           O  
HETATM   25  O3  UNL     1      -4.620  -2.908   0.558  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.890  -1.732   1.309  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.397  -0.774   1.186  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.244  -1.285  -0.303  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.816  -3.708   1.152  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.856  -3.251  -0.266  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.466  -2.520   2.686  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.396  -4.322   2.659  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.633  -1.083   2.109  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.522  -1.766  -0.683  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.575   0.484   0.450  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.486  -0.223  -2.350  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.802   2.277  -2.337  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.467   1.225  -2.791  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.216   2.426   0.006  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.877   2.537   0.456  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.725   1.161  -2.335  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.461   2.407  -1.731  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.101  -0.380  -0.381  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.428  -0.203  -0.164  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.451   1.201  -1.866  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.217   2.436  -1.850  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.758   2.685   0.831  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.039   3.004   0.973  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.150   1.890  -1.947  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.188   3.120  -1.277  1.00  0.00           H  
HETATM   51  H26 UNL     1      -7.423   1.047  -1.567  1.00  0.00           H  
HETATM   52  H27 UNL     1      -7.896  -0.223   0.237  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.259   0.858   1.611  1.00  0.00           H  
HETATM   54  H29 UNL     1      -6.887   0.629   2.439  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.204  -1.182   2.638  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.837  -1.688   1.935  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.268  -3.683   0.535  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5   31
CONECT    4   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   45   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   24   25
CONECT   25   57
END

HMDB0060048
     RDKit          3D
20-HDoHE
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.9417   -1.6196    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8969    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.7421    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -3.8801    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.5944    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -1.2098    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.0721   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.2941   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    1.4570   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    2.0250   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0886   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.5589   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.5096   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.5944   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.7356   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.3407   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    2.4957    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    2.1328   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860    1.1792   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795    0.4373    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    0.3751    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -1.1236    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.5971    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -0.9471   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -2.9078    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905   -1.7316    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.7738    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -1.2850   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.7079    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -3.2506   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.5199    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -4.3224    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.0831    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.7662   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.4843    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -0.2225   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2774   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    1.2250   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.4259    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.5372    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.1608   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.4074   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.3805   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.2025   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    1.2014   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.4357   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    2.6850    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    3.0043    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.8904   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    3.1200   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4231    1.0471   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8959   -0.2230    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.8579    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    0.6292    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.1824    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -1.6882    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -3.6827    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4Z,7Z,10Z,13Z,16E,18E)-20-Hydroxydocosa-4,7,10,13,16,18-hexaenoate	Generator

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.4877

Monoisotopic Molecular Weight

344.23514489

IUPAC Name

(4Z,7Z,10Z,13Z,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid

Traditional Name

(4Z,7Z,10Z,13Z,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

InChI Identifier

InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13+,16-14-,19-17+

InChI Key

YUZXOJOCNGKDNI-GZTWONMCSA-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: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060048)

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
Water Solubility	0.001 g/L	ALOGPS
logP	6.01	ALOGPS
logP	5.52	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.9 m³·mol⁻¹	ChemAxon
Polarizability	39.65 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]+	196.047	31661259
DarkChem	[M-H]-	196.448	31661259
DeepCCS	[M+H]+	186.325	30932474
DeepCCS	[M-H]-	183.967	30932474
DeepCCS	[M-2H]-	217.238	30932474
DeepCCS	[M+Na]+	192.465	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.1	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-HDoHE	CCC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O	4653.1	Standard polar	33892256
20-HDoHE	CCC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O	2470.5	Standard non polar	33892256
20-HDoHE	CCC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O	2770.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-HDoHE,1TMS,isomer #1	CCC(/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C	3062.8	Semi standard non polar	33892256
20-HDoHE,1TMS,isomer #2	CCC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C	2885.5	Semi standard non polar	33892256
20-HDoHE,2TMS,isomer #1	CCC(/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2919.4	Semi standard non polar	33892256
20-HDoHE,1TBDMS,isomer #1	CCC(/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3294.7	Semi standard non polar	33892256
20-HDoHE,1TBDMS,isomer #2	CCC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3134.3	Semi standard non polar	33892256
20-HDoHE,2TBDMS,isomer #1	CCC(/C=C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3395.2	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 - 20-HDoHE GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-6295000000-f42a063093e4c4168adf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-HDoHE GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9234500000-e97b86d126ee166353cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-HDoHE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-HDoHE 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 - 20-HDoHE 10V, Positive-QTOF	splash10-004i-0019000000-60a53999a1b225f45da9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 20V, Positive-QTOF	splash10-057j-1193000000-bcb3a87feff9cefe55fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 40V, Positive-QTOF	splash10-00p0-5490000000-328716f0f63c8602b6b5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 10V, Negative-QTOF	splash10-0006-0019000000-9f52dbe2b0d26a9674ca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 20V, Negative-QTOF	splash10-004l-1049000000-b075ca69f23a92032d4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 40V, Negative-QTOF	splash10-0a4l-9030000000-e49217e4e05f3ea35957	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 10V, Positive-QTOF	splash10-004j-0039000000-a9dbcdeb43ad01e2c710	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 20V, Positive-QTOF	splash10-056r-1976000000-b794e4ce40309589414a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 40V, Positive-QTOF	splash10-00nf-6910000000-afebd0306b5417153a3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 10V, Negative-QTOF	splash10-0006-0009000000-b5cb8d6e846441ee4cc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 20V, Negative-QTOF	splash10-00tf-4079000000-5fc3ee31c738d7a9d908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-HDoHE 40V, Negative-QTOF	splash10-0avl-9071000000-c9026a77a091fb639649	2021-10-12	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	0.000228 +/- 0.000015 uM	Adult (>18 years old)	Both	Normal	20671299	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769807

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

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 20-HDoHE (HMDB0060048)

MOL for HMDB0060048 (20-HDoHE)

3D MOL for HMDB0060048 (20-HDoHE)

3D SDF for HMDB0060048 (20-HDoHE)

3D-SDF for HMDB0060048 (20-HDoHE)

PDB for HMDB0060048 (20-HDoHE)

3D PDB for HMDB0060048 (20-HDoHE)

SMILES for HMDB0060048 (20-HDoHE)

INCHI for HMDB0060048 (20-HDoHE)

Structure for HMDB0060048 (20-HDoHE)

3D Structure for HMDB0060048 (20-HDoHE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra