Structure database (LMSD)

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LM IDLMFA01060205
Common Name11-Oxoceromelissic acid
Systematic Name11-Oxotritriacontanoic acid
SynonymsOxopsyllic acid; Oxoceromelissic acid; 11-Oxopsyllic acid
Exact Mass
508.4855 (neutral)    Calculate m/z:
FormulaC33H64O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
PubChem CID131839783
PlantFA ID10393
InChIKeyBFXCMQPAQTUXOM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-32(34)30-27-24-21-19-22-25-28-31-33(35)36/h2-31H2,1H3,(H,35,36)
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SMILES
C(CCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
600.55Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP11.36Molar
Refractivity
156.83