Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28460
Common Name:	Phytol
Systematic Name:	3R,7R,11R,15-tetramethyl-2E-hexadecen-1-ol
RefMet Name:	Phytol
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.3079 (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:	C20H40O
InChIKey:	BOTWFXYSPFMFNR-PYDDKJGSSA-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]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CO)/C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280435
LIPID MAPS ID:	LMPR0104010002
CHEBI ID:	17327
HMDB ID:	HMDB0002019
KEGG ID:	C01389
Chemspider ID:	4444094
METLIN ID:	391
MetaCyc ID:	PHYTOL
NP-MRD ID(NMR):	NP0030852
EPA CompTox DB:	DTXCID30809705
Marine Natural Products DB:	CMNPD216
Plant Metabolite Hub(Pmhub):	MS000009912

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