Structure database (LMSD)

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LM IDLMFA07090024
Common NameFAHFA(16:1(9Z)/13-O-18:0)
Systematic Name13-(9Z-hexadecenoyloxy)-octadecanoic acid
Synonyms13-POHSA
Exact Mass
536.4805 (neutral)    Calculate m/z:
FormulaC34H64O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFAHFA 34:2;O
Abbrev ChainsFAHFA 16:1/13-O-18:0
PubChem CID126456519
HMDB IDHMDB0112139
CHEBI ID137086
CAYMAN ID17111
InChIKeyFHXCZZFHUCAQAA-KHPPLWFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10-
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SMILES
C(CCCCCCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCC)=O)CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
624.00Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP11.40Molar
Refractivity
163.17