Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39073
Common Name:	2-Methyl-1-hydroxypropyl-ThPP
Systematic Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium
Synonyms:	[PubChem Synonyms]
Exact Mass:	497.1025 (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:	C16H27N4O8P2S
InChIKey:	SSYCSHKTIOHFEZ-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:	CC(C)C(c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)(O)OP(=O)(O)O)s1)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23724626
CHEBI ID:	48522
HMDB ID:	HMDB0006866
KEGG ID:	C15976
Chemspider ID:	26333171
Plant Metabolite Hub(Pmhub):	MS000024913

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	399.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	189.20 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	11
logP:	2.97
Molar Refractivity:	114.15
Fraction sp3 Carbons:	0.56
sp3 Carbons:	9

Human Pathway links:

HMDB and KEGG 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