Structure database (LMSD)

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LM IDLMFA02000046
Common Nameα-12,13-DiHODE
Systematic Name(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid
Synonyms-
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID16061067
HMDB IDHMDB0010201
InChIKeyRGRKFKRAFZJQMS-OOHFSOINSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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-
SMILESC(CCCCCCC/C=C\CC(O)C(O)C/C=C\CC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
347.20Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.40Molar
Refractivity
90.80