Structure database (LMSD)

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LM IDLMFA07090012
Common NameFAHFA(18:0/9-O-18:0)
Systematic Name9-octadecanoyloxy-octadecanoic acid
Synonyms9-SAHSA
Exact Mass
566.5274 (neutral)    Calculate m/z:
FormulaC36H70O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
AbbrevFAHFA 36:1;O
Abbrev ChainsFAHFA 18:0/9-O-18:0
PubChem CID72190299
HMDB IDHMDB0112112
CHEBI ID137097
CAYMAN ID17109
InChIKeyNQJLCZWOOVLQNP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
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SMILES
C(CCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCCCC)=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 Atoms40Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
661.24Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP12.40Molar
Refractivity
172.50