Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28462
Common Name:	Phytanic acid
Systematic Name:	3,7R,11R,15-tetramethyl-hexadecanoic acid
Synonyms:	Hexadecanoic acid, 3,7,11,15-tetramethyl-; Phytanic acid; 3,7,11,15-Tetramethylhexadecanoic acid; Phytanoic acid [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-PWCSWUJKSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids [LMPR010401]
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	468706
LIPID MAPS ID:	LMPR0104010004
CHEBI ID:	16285
HMDB ID:	HMDB0062520
KEGG ID:	C01607
Plant Metabolite Hub(Pmhub):	MS000017292
PhytoHub ID:	PHUB000920

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	369.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	6.54
Molar Refractivity:	96.14
Fraction sp3 Carbons:	0.95
sp3 Carbons:	19

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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