RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138943
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	785.157142 (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	C27H33N9O15P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37681 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)4 9-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28, 29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey	VWWQXMAJTJZDQX-UYBVJOGSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)n1)n2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Flavins
Sub Class	Flavin nucleotides
Distribution of FAD 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 FAD
External Links
Pubchem CID	643975
ChEBI ID	16238
KEGG ID	C00016
HMDB ID	HMDB0001248
Chemspider ID	559059
MetaCyc ID	FAD
Spectral data for FAD 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 FAD

Rxn ID	KEGG Reaction	Enzyme
R00160	FAD + H2O <=> AMP + FMN	FAD nucleotidohydrolase
R00161	ATP + FMN <=> Diphosphate + FAD	ATP:FMN adenylyltransferase

Table of KEGG human pathways containing FAD

Pathway ID	Human Pathway	# of reactions
hsa00740	Riboflavin metabolism	2