Structure database (LMSD)

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LM IDLMFA01031135
Common NameScleropyric acid
Systematic Name16-heptadecen-12-ynoic acid
SynonymsHeptadec-16-en-12-ynoic
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 18:3
PubChem CID134812102
InChIKeyZYZKYZWHOHNYPG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,7-17H2,(H,19,20)
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SMILES
C(CCCCCCCCCCCC#CCCC=C)(=O)O
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StatusActive
ReferencesNew Advances in Fatty Acids as Antimalarial, Antimycobacterial and Antifungal Agents. N.M. Carballeira. Progress in Lipid Research. Volume 47, Issue 1, 2008 January, pp. 50–61.

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2238809/
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.33Molar
Refractivity
85.63