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
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire subclass:	Tetrapyrroles
ClassyFire direct parent:	Cobalamins
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(=CC5=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

Calculated physicochemical properties (?):

Heavy Atoms:	90
Rings:	8
Aromatic Rings:	2
Rotatable Bonds:	26
van der Waals Molecular volume:	1200.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	464.16 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	27
logP:	6.41
Molar Refractivity:	337.73
Fraction sp3 Carbons:	0.63
sp3 Carbons:	39

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