Metabolomics Structure Database

 
MW REGNO: 37681
Common Name:FAD
Systematic Name:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
RefMet Name:FAD
Synonyms: [PubChem Synonyms]
Exact Mass:
785.1571 (neutral)    Calculate m/z:
Formula:C27H33N9O15P2
InChIKey:VWWQXMAJTJZDQX-UYBVJOGSSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Flavin nucleotides [C0001329]
ClassyFire subclass:Flavin nucleotides [C0001329]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c(N)[n]c[n]c12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:643975
CHEBI ID:16238
HMDB ID:HMDB0001248
KEGG ID:C00016
Chemspider ID:559059
METLIN ID:6106
MetaCyc ID:FAD
NP-MRD ID(NMR):NP0001447

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

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