Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50451
Common Name:	Cob(II)alamin
Systematic Name:	cob(II)alamin
Synonyms:	vitamin B-12r [PubChem Synonyms]
Exact Mass:	1328.5643 (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:	C62H88CoN13O14P
InChIKey:	ASARMUCNOOHMLO-DSRCUDDDSA-L
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Corrinoids
ClassyFire direct parent:	Cobalamin derivatives
SMILES:	Cc1cc2c(cc1C)[n+]1cn2[C@@H]2[C@@H]([C@@H]([C@@H](CO)O2)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)[C@@H]3[C@@]4(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C5=[N+]4[Co-3]461[N+]1=C(C=C7C(C)(C)[C@H](CCC(=O)N)C(=[N+]47)C(=C2N36)C)[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)C1=C5C)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

Human Pathway links:

REACTOME pathways containing this metabolite

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