RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135886
RefMet name	Folic acid
Systematic name	(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37083 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pterins
Sub Class	Folic acids
Distribution of Folic acid 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 Folic acid
External Links
Pubchem CID	135398658
ChEBI ID	27470
KEGG ID	C00504
HMDB ID	HMDB0000121
Chemspider ID	5815
MetaCyc ID	CPD-12826
EPA CompTox	DTXCID90204439
Spectral data for Folic acid standards
BMRB ID(NMR)	View NMR spectra
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 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
R02235	Dihydrofolate + NAD+ <=> Folate + NADH + H+	dihydrofolate:NAD+ oxidoreductase
R02236	Dihydrofolate + NADP+ <=> Folate + NADPH + H+	dihydrofolate:NADP+ 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