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
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Corrinoids
ClassyFire direct parent:	Cobalamin derivatives
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53477772
CHEBI ID:	15982
HMDB ID:	HMDB0003429
KEGG ID:	C00853
MetaCyc ID:	COB-I-ALAMIN

Calculated physicochemical properties:

No data available

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
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.