Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	519
Common Name:	trans-gondoic acid
Systematic Name:	11E-eicosenoic acid
Synonyms:	trans-11-eicosenoic acid; trans-11-icosenoic acid; C20:1n-9 [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:	BITHHVVYSMSWAG-MDZDMXLPSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=C/CCCCCCCCCC(O)=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282769
LIPID MAPS ID:	LMFA01030086
CHEBI ID:	180275
HMDB ID:	HMDB0034296
Chemspider ID:	4445896

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