Structure database (LMSD)

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LM IDLMFA01170144
Common Name-
Systematic Name2-(2Z-octentyl)-4Z-decene-1,10-dioic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
AbbrevFA 18:3;O2
PubChem CID-
InChIKeySQLYHWIGHMRFBM-DEFDFUCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H,19,20)(H,21,22)/b10-7-,11-8-
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SMILES
C(C(C/C=C\CCCCC)C/C=C\CCCCC(=O)O)(=O)O
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StatusActive
ReferencesNovel Allene Oxide Synthase Products Formed via Favorskii-type Rearrangement: Mechanistic Implications for 12-oxo-10,15-phytodienoic Acid Biosynthesis.
Chembiochem. 2011
DOI: 10.1002/cbic.201100346
PMID: 21928439
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
88.89