Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42606
Common Name:	Hydroxocobalamin
Systematic Name:	cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-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-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate
RefMet Name:	Hydroxocobalamin
Synonyms:	[PubChem Synonyms]
Exact Mass:	1346.5749 (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:	C62H90CoN13O15P
InChIKey:	DQOCFCZRZOAIBN-PMEYKKDOSA-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(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\3/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C=C\3/C(C)(C)[C@H](CCC(=O)N)C(=N3)/C(=C/1\[N-]2)/C)/C)O.[Co+2].O
Studies:	Available studies (via RefMet name)

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PubChem CID:	50935334
CHEBI ID:	27786
HMDB ID:	HMDB0002308
KEGG ID:	C08230
Chemspider ID:	21403074
EPA CompTox DB:	DTXCID101111877

Calculated physicochemical properties:

No data available

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