Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	121147
Common Name:	Methylcobalamin
Systematic Name:	cobaltous;carbanide;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] hydrogen phosphate
RefMet Name:	Methylcobalamin
Synonyms:	[PubChem Synonyms]
Exact Mass:	1344.5956 (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:	C63H92CoN13O14P
InChIKey:	QXOMMGINPOYKPR-WYVZQNDMSA-M
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@@H](CO)O1)OP(=O)(O)OC(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@H]2[C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)/C(=C(\C)/C4=N/C(=C\C5=N/C(=C(/C)\C1=N2)/[C@@H](CCC(=O)N)C5(C)C)/[C@@H](CCC(=O)N)[C@]4(C)CC(=O)N)/[N-]3)O.[CH3-].[Co+2]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123134034
HMDB ID:	HMDB0002274

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