Structure Database (LMSD)

Common Name
5S,15S-DiHETE
Systematic Name
5S,15S-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060010
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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

String Representations

InChiKey (Click to copy)
UXGXCGPWGSUMNI-BVHTXILBSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1
SMILES (Click to copy)
C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC

Other Databases

HMDB ID
HMDB0010216
CHEBI ID
91286
LIPIDBANK ID
DFA8104
PubChem CID
5283158
SwissLipids ID
SLM:000501296
Cayman ID
35280

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.73
Molar Refractivity 99.84

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Updated at
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