Structure database (LMSD)

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LM IDLMFA07090020
Common NameFAHFA(16:1(9Z)/9-O-18:0)
Systematic Name9-(9Z-hexadecenoyloxy)-octadecanoic acid
Synonyms9-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 16:1/9-O-18:0
PubChem CID126456515
HMDB IDHMDB0112108
CHEBI ID137084
CAYMAN ID17040
InChIKeyVCXRHEIVUHPWLL-SEYXRHQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h12-13,32H,3-11,14-31H2,1-2H3,(H,35,36)/b13-12-
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SMILES
C(CCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC
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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 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