Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52359
Common Name:	Molybdopterin
Systematic Name:	[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	395.0123 (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:	C10H14N5O6PS2
InChIKey:	HPEUEJRPDGMIMY-IFQPEPLCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Molybdopterins [C0002694]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1C(=C([C@H]2[C@H](Nc3c(c(=O)[nH]c(N)n3)N2)O1)S)S)OP(=O)(O)O
Studies:	-

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External database links:

PubChem CID:	135398581
CHEBI ID:	44074
HMDB ID:	HMDB0002206
KEGG ID:	C05924
MetaCyc ID:	CPD-4
NP-MRD ID(NMR):	NP0022507
Plant Metabolite Hub(Pmhub):	MS000018920

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