Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37656
Common Name:	FADH
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-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
RefMet Name:	FADH2
Synonyms:	[PubChem Synonyms]
Exact Mass:	787.1728 (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:	C27H35N9O15P2
InChIKey:	YPZRHBJKEMOYQH-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n3cnc4c(N)ncnc34)O1)O)O)O)O)O)c1c(c(=O)[nH]c(=O)[nH]1)[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446013
CHEBI ID:	17877
HMDB ID:	HMDB0001197
KEGG ID:	C01352
Chemspider ID:	393487
METLIN ID:	6073
MetaCyc ID:	FADH2
NP-MRD ID(NMR):	NP0001398
Plant Metabolite Hub(Pmhub):	MS000017225

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