Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37241
Common Name:	3D,7D,11D-Phytanic acid
Systematic Name:	(3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid
RefMet Name:	Phytanic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	312.3028 (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:	C20H40O2
InChIKey:	RLCKHJSFHOZMDR-GUDVDZBRSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10380830
LIPID MAPS ID:	LMPR0104010036
CHEBI ID:	172542
HMDB ID:	HMDB0000417
Chemspider ID:	8556273
METLIN ID:	5406
Plant Metabolite Hub(Pmhub):	MS000017292

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