Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38330
Common Name:	Cob(I)alamin
Systematic Name:	cobalt;[(2S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate
RefMet Name:	Cob(I)alamin
Synonyms:	3-[(12S,23R,24R,30S,35S,36S,40S,41S,42R)-30,35-bis(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2$l^{4},9,19,26$l^{4},43$l^{4},44$l^{4},45$l^{4}-heptaaza-15$l^{5}-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3(8),4,6,25,27,29(44),32,34(45),37,39(43)-undecaen-40-yl]propanamide [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:	SJBNFITWNDPBKE-WJICPROSSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Corrinoids [C0000353]
ClassyFire direct parent:	Cobalamin derivatives [C0000352]
SMILES:	Cc1cc2c(cc1C)N1=CN2C2C(C([C@H](CO)O2)OP(=O)(O)OC(C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3=N4C2=C(C)C2=N5C(=CC6=N7C(=C(C)C8=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]8CCC(=O)N)[Co]1457)[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)C(C)(C)[C@@H]2CCC(=O)N)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53477772
CHEBI ID:	15982
HMDB ID:	HMDB0003429
KEGG ID:	C00853
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