Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28218
Common Name:	Farnesyl triphosphate
Systematic Name:	3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate
RefMet Name:	Farnesyl triphosphate
Synonyms:	Farnesyl triphosphate; farnesol triphosphate; farnesyl triphosphate [PubChem Synonyms]
Exact Mass:	462.0974 (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:	C15H29O10P3
InChIKey:	QIOOKVHMPPJVHS-YFVJMOTDSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Acyclic farnesane sesquiterpenoids [LMPR010301]
SMILES:	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280571
LIPID MAPS ID:	LMPR0103010023
CHEBI ID:	17961
KEGG ID:	C03115
Plant Metabolite Hub(Pmhub):	MS000017805

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	407.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	159.82 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	5.72
Molar Refractivity:	105.17
Fraction sp3 Carbons:	0.60
sp3 Carbons:	9

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