Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51394
Common Name:	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid
Systematic Name:	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid
Synonyms:	4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid; p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid [PubChem Synonyms]
Exact Mass:	312.0971 (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:	C14H12N6O3
InChIKey:	JOAQINSXLLMRCV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pteridines and derivatives
ClassyFire subclass:	Pterins and derivatives
ClassyFire direct parent:	Pterins and derivatives
SMILES:	c1cc(ccc1C(=O)O)NCc1cnc2c(c(nc(N)n2)O)n1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398749
CHEBI ID:	27623
HMDB ID:	HMDB0256914
Plant Metabolite Hub(Pmhub):	MS000019594

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.