Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	123437
Common Name:	Vitamin B2
Systematic Name:	7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
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-MBNYWOFBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Alloxazines and isoalloxazines [C0000384]
ClassyFire direct parent:	Flavins [C0001249]
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 PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6759
CHEMBL ID:	CHEMBL1397833

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	311.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.56 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	1.11
Molar Refractivity:	98.68
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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