Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37624
Common Name:	FMNH
Systematic Name:	{[(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}phosphonic acid
RefMet Name:	FMNH
Synonyms:	[PubChem Synonyms]
Exact Mass:	458.1203 (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:	C17H23N4O9P
InChIKey:	YTNIXZGTHTVJBW-SCRDCRAPSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Flavin nucleotides [C0001329]
ClassyFire subclass:	Flavin nucleotides [C0001329]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(c(=O)[nH]c(=O)[nH]1)[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445395
CHEBI ID:	16048
HMDB ID:	HMDB0001142
KEGG ID:	C01847
Chemspider ID:	393046
METLIN ID:	6034
MetaCyc ID:	FMNH2
Plant Metabolite Hub(Pmhub):	MS000017364

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	370.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	208.44 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	10
logP:	2.32
Molar Refractivity:	112.23
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