Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71805
Common Name:	7-Hydroxymethotrexate
Systematic Name:	2-[[4-[(2,4-diamino-7-keto-8H-pteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid
RefMet Name:	7-Hydroxymethotrexate
Synonyms:	[PubChem Synonyms]
Exact Mass:	470.1660 (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:	C20H22N8O6
InChIKey:	HODZDDDNGRLGSI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Folic acids [C0003039]
MoNA MS spectra:	View MS spectra
SMILES:	CN(Cc1c(=O)[nH]c2c(c(N)nc(N)n2)n1)c1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5385077
HMDB ID:	HMDB0061104
EPA CompTox DB:	DTXCID601035565
Plant Metabolite Hub(Pmhub):	MS000007858

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