Structure Database (LMSD)

Common Name
5S,12S-DiHETE
Systematic Name
5S,12S-dihydroxy-6E,8Z,10E,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060101
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
View ion mobility data

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]

String Representations

InChiKey (Click to copy)
VNYSSYRCGWBHLG-RYYHSVJXSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O

Other Databases

CHEBI ID
165285
PubChem CID
9997164
Cayman ID
35260

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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Created at
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Updated at
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