Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71110
Common Name:	Cyanocobalamin
Systematic Name:	cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]ethyl] phosphate;cyanide
RefMet Name:	Cyanocobalamin
Synonyms:	cyanocobalamin; Crystamine; Erythrotin; Berubigen; Cobavite [PubChem Synonyms]
Exact Mass:	1354.5674 (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:	C63H88CoN14O14P
InChIKey:	FDJOLVPMNUYSCM-UVKKECPRSA-L
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Corrinoids
ClassyFire direct parent:	Cobalamin derivatives
SMILES:	Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@@H](CO)O1)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C(=C/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C=C/C(C)(C)[C@H](CCC(=O)N)C(=N3)/C(=C/1[N-]2)/C)/C)O.[C-]#N.[Co+3]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701720
HMDB ID:	HMDB0000607
KEGG ID:	C02823
Plant Metabolite Hub(Pmhub):	MS000012898

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.