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
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.[Co+2].O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

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

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.