RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135919
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	376.138286 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H20N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37156 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2 H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKey	AUNGANRZJHBGPY-SCRDCRAPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](CO)O)O)O)c1c(c(=O)[nH]c(=O)n1)n2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Alloxazines and isoalloxazines
Sub Class	Flavins
Distribution of Riboflavin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Riboflavin
External Links
Pubchem CID	493570
ChEBI ID	17015
KEGG ID	C00255
HMDB ID	HMDB0000244
Chemspider ID	431981
MetaCyc ID	RIBOFLAVIN
EPA CompTox	DTXCID00208867
Spectral data for Riboflavin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Riboflavin

Rxn ID	KEGG Reaction	Enzyme
R00548	FMN + H2O <=> Riboflavin + Orthophosphate	riboflavin-5-phosphate phosphohydrolase
R00549	ATP + Riboflavin <=> ADP + FMN	ATP:riboflavin 5'-phosphotransferase
R00550	D-Glucose 1-phosphate + Riboflavin <=> D-Glucose + FMN	D-Glucose-1-phosphate:riboflavin 5'-phosphotransferase
R05707	Reduced riboflavin + NADP+ <=> Riboflavin + NADPH + H+	reduced-riboflavin:NADP+ oxidoreductase
R08574	CTP + Riboflavin <=> CDP + FMN	CTP:riboflavin 5'-phosphotransferase
R09750	Reduced riboflavin + NAD+ <=> Riboflavin + NADH + H+	reduced-riboflavin:NAD+ oxidoreductase

Table of KEGG human pathways containing Riboflavin

Pathway ID	Human Pathway	# of reactions
hsa00740	Riboflavin metabolism	3
hsa01100	Metabolic pathways	3