Structure database (LMSD)

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LM IDLMFA07090030
Common NameFAHFA(18:1(9Z)/11-O-18:0)
Systematic Name11-(9Z-octadecenoyloxy)-octadecanoic acid
Synonyms11-OAHSA
Exact Mass
564.5118 (neutral)    Calculate m/z:
FormulaC36H68O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFAHFA 36:2;O
Abbrev ChainsFAHFA 18:1/11-O-18:0
PubChem CID126457336
HMDB IDHMDB0112144
InChIKeyKPPODOBNUWGHGC-YPKPFQOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
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SMILES
C(CCCCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCC
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StatusActive
ReferencesDiscovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects. Yore MM, Syed I, Moraes-Vieira PM, Zhang T, Herman MA, Homan EA, Patel RT, Lee J, Chen S, Peroni OD, Dhaneshwar AS, Hammarstedt A, Smith U, McGraw TE, Saghatelian A, Kahn BB. Cell. 2014 Oct 9;159(2):318-32. doi: 10.1016/j.cell.2014.09.035.
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
658.60Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP12.18Molar
Refractivity
172.41