Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	517
Common Name:	cis-gadoleic acid
Systematic Name:	9Z-eicosenoic acid
RefMet Name:	cis-Gadoleic acid
Synonyms:	cis-9-eicosenoic acid; cis-9-icosenoic acid; C20:1n-11 [PubChem Synonyms]
Exact Mass:	310.2872 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H38O2
InChIKey:	LQJBNNIYVWPHFW-QXMHVHEDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	CCCCCCCCCC/C=CCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	17
van der Waals Molecular volume:	366.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	6.89
Molar Refractivity:	96.32
Fraction sp3 Carbons:	0.85
sp3 Carbons:	17

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y