Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01030714
Common Name	10-hydroxy-8E-Decene-2,4,6-triynoic acid
Systematic Name	10-hydroxy-8E-Decene-2,4,6-triynoic acid
Synonyms	-
Exact Mass	176.0473 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C10H8O3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
Alternative Classes	Hydroxy fatty acids[FA0105]
Abbrev	FA 10:6;O
LIPIDAT ID	4556
PubChem CID	9543623
CHEBI ID	137750
InChIKey	XHUBNORIRAJQLO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H8O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,5,7,9H2,(H,12,13) Click to highlight InChI
SMILES	C(C#CC#CC#CCCCO)(=O)O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 13 Rings 0 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 189.45 Topological Polar Surface Area 57.53 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3   logP 0.14 Molar Refractivity 47.77