Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42462
Common Name:	1-hydroxy-2-Oxopropyl tetrahydropterin
Systematic Name:	2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	239.1018 (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:	C9H13N5O3
InChIKey:	PSNIIJBQEZDDMR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Pterins and derivatives [C0000110]
SMILES:	CC(=O)C(C1CNc2c(c(=O)[nH]c(N)n2)N1)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	136176976
HMDB ID:	HMDB0013642
Chemspider ID:	26777299
Plant Metabolite Hub(Pmhub):	MS000028794

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	199.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	133.13 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	4
logP:	0.11
Molar Refractivity:	63.41
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

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