Structure database (LMSD)

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LM IDLMFA01060202
Common Name13-Oxo-9,11-tridecadienoic acid
Systematic Name13-oxo-9E,11E-tridecadienoic acid
Synonyms-
Exact Mass
224.1412 (neutral)    Calculate m/z:
FormulaC13H20O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 13:3;O
PubChem CID11106999
HMDB IDHMDB0034564
CHEBI ID169546
InChIKeyXHDHWGKEDVWKAN-ONNLMXTPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+
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SMILES
C(=O)/C=C/C=C/CCCCCCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
249.27Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.11Molar
Refractivity
64.30