Structure Database (LMSD)

HO OH O OH
Common Name
(+/-)5,6-DiHETrE
Systematic Name
5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050004
Formula
C20H34O4
Exact Mass
Calculate m/z
338.24571
Sum Composition
FA 20:3;O2
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
GFNYAPAJUNPMGH-QNEBEIHSSA-N
InChi (Click to copy)
InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-
SMILES (Click to copy)
C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

KEGG ID
C14772
HMDB ID
HMDB0002343
CHEBI ID
63974
LIPIDBANK ID
DFA8106
PubChem CID
5283142

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 379.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.96
Molar Refractivity 99.94

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Created at
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Updated at
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