Structure database (LMSD)

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LM IDLMFA01140089
Common Namecis-4-(2-hexylcyclopropyl)-butanoic acid
Systematic Name4-((1R,2S)-2-hexylcyclopropyl)butanoic acid
Synonyms(2-hexylcyclopropyl)butanoic acid
Exact Mass
212.1776 (neutral)    Calculate m/z:
FormulaC13H24O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
AbbrevFA 13:1
PubChem CID-
InChIKeyMQWFOICQHNOBOJ-NWDGAFQWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12+/m0/s1
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SMILES
C(CCC[C@@H]1C[C@@H]1CCCCCC)(=O)O
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StatusActive
ReferencesCyclopropane-Containing Fatty Acids from the Marine Bacterium Labrenzia sp. 011 with Antimicrobial and GPR84 Activity.
Mar Drugs, 2018
DOI: 10.3390/md16100369
PMID: 30297608
Calculated physicochemical properties (?):
 Heavy Atoms15Rings1Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
236.04Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.85Molar
Refractivity
61.84