Structure database (LMSD)

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LM IDLMFA01060201
Common Name13-keto-9Z-octadecenoic acid
Systematic Name13-Oxo-9Z-octadecenoic acid
Synonyms(Z)-13-Oxo-9-octadecenoic acid
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
AbbrevFA 18:2;O
PubChem CID9948134
HMDB IDHMDB29796
InChIKeyLDYZTLZOFONHNA-CLFYSBASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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-
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SMILES
C(CCCCCCC/C=C\CCC(=O)CCCCC)(=O)O
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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