Structure database (LMSD)

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LM IDLMFA07090036
Common NameFAHFA(16:0/9-O-16:0)
Systematic Name9-hexadecanoyloxy-hexadecanoic acid
Synonyms9-PAHPA
Exact Mass
510.4648 (neutral)    Calculate m/z:
FormulaC32H62O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
AbbrevFAHFA 32:1;O
Abbrev ChainsFAHFA 16:0/9-O-16:0
PubChem CID126457340
HMDB IDHMDB0112110
CAYMAN ID17038
InChIKeyDPFVDUJFYPYAOO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
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SMILES
C(CCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCC)=O)CCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings0Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
592.04Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP10.84Molar
Refractivity
154.03