Structure database (LMSD)

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LM IDLMFA02000311
Common Name13-keto-trans-9-octadecenoic acid
Systematic Name13-oxo-9E-Octadecenoic acid
Synonyms9-Octadecenoic acid, 13-oxo-, (E); 13-Oxo-trans-9-octadecenoic acid; 13-Oxo-E-
9-octadecenoic acid; 13-Oxo-E-9-octadecensaeure; 13-Keto-E-9-octadecenoic acid
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID44612156
HMDB IDHMDB0029796
PlantFA ID10436
InChIKeyLDYZTLZOFONHNA-VQHVLOKHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2
-6,8,10-16H2,1H3,(H,20,21)/b9-7+
SMILESC(CCCCCCC/C=C/CCC(=O)CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
338.41Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.29Molar
Refractivity
87.48