Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65573
Common Name:	MoO2-molybdopterin cofactor
Systematic Name:	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)molybdenum
Synonyms:	MoCo (dioxyo); MoO2(OH)Dtpp-mP; molybdenum cofactor; molybdenum cofactor (dioxyo) [PubChem Synonyms]
Exact Mass:	522.8919 (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:	C10H12MoN5O8PS2
InChIKey:	HDAJUGGARUFROU-JSUDGWJLSA-L
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Molybdopterins [C0002694]
SMILES:	C([C@@H]1C2=C([C@H]3[C@H](Nc4c(c(=O)[nH]c(N)n4)N3)O1)S[Mo](=O)(=O)S2)OP(=O)(O)O
Studies:	-

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External database links:

PubChem CID:	136033744
CHEBI ID:	71306
MetaCyc ID:	CPD-8123
Plant Metabolite Hub(Pmhub):	MS000026452

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