Structure database (LMSD)

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LM IDLMFA02000017
Common Name12-oxo,13-hydroxy-9Z-octadecenoic acid
Systematic Name12-oxo,13-hydroxy-9Z-octadecenoic 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], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
PubChem CID16061052
InChIKeyFRHVCDKYCGTKJM-FLIBITNWSA-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/h8,1
1,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
SMILESC(CCCCCCC/C=C\CC(=O)C(O)CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
347.20Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.54Molar
Refractivity
89.38