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 [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Corrinoids [C0000353]
ClassyFire direct parent:	Cobalamin derivatives [C0000352]
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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PubChem CID:	5460183
CHEBI ID:	16304
MetaCyc ID:	COB-I-ALAMIN

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