Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68593
Common Name:	8-Oxodeoxycoformycin
Systematic Name:	3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one
RefMet Name:	8-Oxodeoxycoformycin
Synonyms:	SureCN6407434; AC1L9876; C02957 [PubChem Synonyms]
Exact Mass:	266.1015 (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:	C11H14N4O4
InChIKey:	PNAAOYLIDNSLKV-NBEYISGCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazodiazepines [C0001979]
ClassyFire subclass:	Imidazodiazepines [C0001979]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2C(=O)CN=CNc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439866
CHEBI ID:	27419
KEGG ID:	C02957
Plant Metabolite Hub(Pmhub):	MS000017738

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