Structure database (LMSD)

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LM IDLMFA07090008
Common NameFAHFA(16:0/13-O-18:0)
Systematic Name13-hexadecanoyloxy-octadecanoic acid
Synonyms13-PAHSA
Exact Mass
538.4961 (neutral)    Calculate m/z:
FormulaC34H66O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
AbbrevFAHFA 34:1;O
Abbrev ChainsFAHFA 16:0/13-O-18:0
PubChem CID86290204
HMDB IDHMDB0112121
CHEBI ID84469
InChIKeyXCOROKUALFOQRK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H66O4/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/h32H,3-31H2,1-2H3,(H,35,36)
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SMILES
C(CCCCCCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCC)=O)CCCCC
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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 Bonds32
 van der Waals
Molecular Volume
626.64Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP11.62Molar
Refractivity
163.27