Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37156
Common Name:	Riboflavin
Systematic Name:	7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
RefMet Name:	Riboflavin
Synonyms:	[PubChem Synonyms]
Exact Mass:	376.1383 (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:	C17H20N4O6
InChIKey:	AUNGANRZJHBGPY-SCRDCRAPSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pteridines and derivatives
ClassyFire subclass:	Alloxazines and isoalloxazines
ClassyFire direct parent:	Flavins
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](CO)O)O)O)c1c(c(=O)[nH]c(=O)n1)n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	493570
CHEBI ID:	17015
HMDB ID:	HMDB0000244
KEGG ID:	C00255
Chemspider ID:	431981
METLIN ID:	5249
MetaCyc ID:	RIBOFLAVIN
NP-MRD ID(NMR):	NP0000294
EPA CompTox DB:	DTXCID00208867
Plant Metabolite Hub(Pmhub):	MS000000492

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.