Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37264
Common Name:	Biopterin
Systematic Name:	2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one
RefMet Name:	Biopterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.0862 (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:	C9H11N5O3
InChIKey:	LHQIJBMDNUYRAM-DZSWIPIPSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pteridines and derivatives
ClassyFire subclass:	Pterins and derivatives
ClassyFire direct parent:	Biopterins and derivatives
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]([C@@H](c1cnc2c(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:	135403659
CHEBI ID:	63931
HMDB ID:	HMDB0000468
KEGG ID:	C06313
Chemspider ID:	392795
METLIN ID:	247
NP-MRD ID(NMR):	NP0001044
Plant Metabolite Hub(Pmhub):	MS000000240

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.