Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68551
Common Name:	2-Oxophytanate
Systematic Name:	(3S,7R,11R)-3,7,11,15-tetramethyl-2-oxo-hexadecanoic acid
RefMet Name:	2-Oxophytanic acid
Synonyms:	AC1L97S2; C02117; (3S,7R,11R)-3,7,11,15-tetramethyl-2-oxohexadecanoic acid [PubChem Synonyms]
Exact Mass:	326.2821 (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:	C20H38O3
InChIKey:	CQJGVSCAFSXDSB-KURKYZTESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439657
KEGG ID:	C02117
Plant Metabolite Hub(Pmhub):	MS000017469

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