Structure database (LMSD)

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LM IDLMFA07090025
Common NameFAHFA(18:1(9Z)/5-O-18:0)
Systematic Name5-(9Z-octadecenoyloxy)-octadecanoic acid
Synonyms5-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 18:1/5-O-18:0
PubChem CID126456528
HMDB IDHMDB0112140
CHEBI ID137106
CAYMAN ID17115
InChIKeyFQZBGGYKEFIGPO-MSUUIHNZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-
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SMILES
C(CCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCCCCCC
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StatusActive
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