Structure Database (LMSD)

Common Name
alpha-12,13-DiHODE
Systematic Name
(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000046
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
RGRKFKRAFZJQMS-OOHFSOINSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(O)C(O)C/C=C\CC)(=O)O

Other Databases

HMDB ID
HMDB0010201
CHEBI ID
88461
PubChem CID
16061067

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.40
Molar Refractivity 90.80

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Created at
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Updated at
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