Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52634
Common Name:	Sapropterin
Systematic Name:	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one
RefMet Name:	Sapropterin
Synonyms:	(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone; (6R)-L-erythro-tetrahydrobiopterin; 6R-5,6,7,8-tetrahydrobiopterin; 6R-BH4; 6R-L-5,6,7,8-tetrahydrobiopterin; L-erythro-tetrahydrobiopterin; R-THBP; tetrahydrobiopterin [PubChem Synonyms]
Exact Mass:	241.1175 (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:	C9H15N5O3
InChIKey:	FNKQXYHWGSIFBK-RPDRRWSUSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Biopterins and derivatives [C0001651]
SMILES:	C[C@@H]([C@@H]([C@H]1CNc2c(c(=O)[nH]c(N)n2)N1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398654
CHEBI ID:	59560
HMDB ID:	HMDB0000027
KEGG ID:	C00272
BMRB ID:	bmse000911
MetaCyc ID:	CPD-14053
Plant Metabolite Hub(Pmhub):	MS000000219

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	202.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	136.29 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	4
logP:	0.19
Molar Refractivity:	64.92
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

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