Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67395
Common Name:	Thiamin triphosphate
Systematic Name:	[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Synonyms:	Thiamine triphosphate; ThTP; Thiamin triphosphic acid [PubChem Synonyms]
Exact Mass:	505.0113 (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:	C12H20N4O10P3S
InChIKey:	IWLROWZYZPNOFC-UHFFFAOYSA-O
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Thiamine phosphates [C0001287]
SMILES:	Cc1c(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1cnc(C)nc1N
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	367.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	215.50 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	13
logP:	2.56
Molar Refractivity:	105.13
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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