Structure database (LMSD)

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LM IDLMFA01140093
Common Name11-Cycloheptyltridecanoic acid
Systematic Name11-Cycloheptyltridecanoic acid
Synonymsω-cycloheptyltridecanoic acid
Exact Mass
310.2872 (neutral)    Calculate m/z:
FormulaC20H38O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
AbbrevFA 20:1
PubChem CID23498410
InChIKeyAROTXGMGHUCMKW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H38O2/c21-20(22)18-14-8-6-4-2-1-3-5-7-11-15-19-16-12-9-10-13-17-19/h19H,1-18H2,(H,21,22)
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SMILES
C1CCCCCC1CCCCCCCCCCCCC(=O)O
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StatusActive
ReferencesThree New omega-Cycloheptyl Fatty Acids from Alicyclobacillus cycloheptanicus and Their Biosynthetic Interrelationships
Journal of Natural Products 1995
DOI: 10.1021/np50118a019
PMID: 7623036
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
357.14Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.72Molar
Refractivity
94.23