Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37083
Common Name:	Folic acid
Systematic Name:	(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
RefMet Name:	Folic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	441.1397 (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:	C19H19N7O6
InChIKey:	OVBPIULPVIDEAO-LBPRGKRZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Folic acids [C0003039]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(c(=O)[nH]c(N)n2)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398658
CHEBI ID:	27470
HMDB ID:	HMDB0000121
KEGG ID:	C00504
Chemspider ID:	5815
METLIN ID:	246
BMRB ID:	bmse000299
MetaCyc ID:	CPD-12826
NP-MRD ID(NMR):	NP0000386
EPA CompTox DB:	DTXCID90204439
Plant Metabolite Hub(Pmhub):	MS000000845

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