Structure database (LMSD)

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LM IDLMFA01020413
Common Name11-hydroxy-4-methyl-2E,4E,6E-dodecatrienoic acid
Systematic Name11-hydroxy-4-methyl-2E,4E,6E-dodecatrienoic acid
Synonyms4-methyl-11-hydroxy-2E,4E,6E-dodecatrienoic acid
Exact Mass
224.1412 (neutral)    Calculate m/z:
FormulaC13H20O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 13:3;O
PubChem CID10443614
CHEBI ID177969
InChIKeyXUQIFDLHGYJREE-HLTZDAHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+
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SMILES
C(/C=C/C(/C)=C/C=C/CCCC(O)C)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
249.27Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP2.97Molar
Refractivity
65.72