RefMet Compound Details

MW structure	37083 (View MW Metabolite Database details)
RefMet name	Folic acid
Systematic name	(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
SMILES	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(c(=O)[nH]c(N)n2)n1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	441.139683 (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	C19H19N7O6	View other entries in RefMet with this formula
InChI	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H ,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey	OVBPIULPVIDEAO-LBPRGKRZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Pterins
Sub Class	Folic acids
Pubchem CID	135398658
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Folic acid

Rxn ID	KEGG Reaction	Enzyme
R00937	Tetrahydrofolate + 2 NAD+ <=> Folate + 2 NADH + 2 H+	5,6,7,8-tetrahydrofolate:NAD+ oxidoreductase
R00940	Tetrahydrofolate + 2 NADP+ <=> Folate + 2 NADPH + 2 H+	5,6,7,8-tetrahydrofolate:NADP+ oxidoreductase
R02236	Dihydrofolate + NADP+ <=> Folate + NADPH + H+	dihydrofolate:NADP+ oxidoreductase
R02235	Dihydrofolate + NAD+ <=> Folate + NADH + H+	dihydrofolate:NAD+ oxidoreductase

Table of KEGG human pathways containing Folic acid

Pathway ID	Human Pathway	# of reactions
hsa00670	One carbon pool by folate	4
hsa00790	Folate biosynthesis	4
hsa01100	Metabolic pathways	4
hsa01240	Biosynthesis of cofactors	4