ContaminantDB: Cob(I)alamin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:11:16 UTC

Update Date

2016-11-09 01:21:11 UTC

Accession Number

CHEM034752

Identification

Common Name

Cob(I)alamin

Class

Small Molecule

Description

A cobalamin in which the central cobalt atom has an oxidation state of +1.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vitamin b-12S	ChEBI
Vitamin b12S	ChEBI
Cyanocobalamin	HMDB
Hydrido-cobalamin	HMDB
Hydridocobalamin	HMDB

Chemical Formula

C₆₂H₈₈CoN₁₃O₁₄P

Average Molecular Mass

1329.348 g/mol

Monoisotopic Mass

1328.564 g/mol

CAS Registry Number

18534-66-2

IUPAC Name

(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-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),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1,1-tetrauide

Traditional Name

SMILES

CC1CNC(=O)CCC2(C)C(CC(N)=O)C3[N]4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=[N]2[Co+]42(C[N]4=CN(C6OC(CO)C(OP([O-])(=O)O1)C6O)C1=CC(C)=CC=C41)N1C(C(CCC(N)=O)C(C)(CC(N)=O)C31C)=C(C)C1=[N]2C(=C5)C(CCC(N)=O)C1(C)CC(N)=O

InChI Identifier

InChI=1S/C62H90N13O14P.Co/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H15,63,64,65,66,67,68,69,70,71,72,73,77,78,79,80,81,82,83,85,86);/q;+2/p-2

InChI Key

AQRVTLGDEBVZBZ-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
1-ribofuranosylbenzimidazole
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Dialkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Pyrroline
Tetrahydrofuran
Secondary alcohol
Ketimine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Secondary amine
Carboximidic acid derivative
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organic transition metal salt
Organic 1,3-dipolar compound
Primary alcohol
Imine
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic zwitterion
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic cobalt salt
Organic salt
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cobalamin (CHEBI:15982 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-14	ChemAxon
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	414.17 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	338.59 m³·mol⁻¹	ChemAxon
Polarizability	134.39 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-0097000000-0021927d06a72e6704c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xu-0093000000-2a92353bd428991e480f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-0090000000-93430347c6ecec5d8cd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ti-0089000000-f49f5ec60e91e3af0114	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-1094000000-2defa0906339d10ef64d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8092000000-345ba89e7a43d9592f0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0029000000-5ba3ede307aec5f3cdc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0il0-0094000000-04ee85a1354b2737544e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fa2-2292000000-b181211315ceb5efcd5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-35bd64cbc837fba1aaff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-2079000000-000e2e52473ee1bde9e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-0094000000-66f0381254255a3b7333	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0003429

FooDB ID

FDB021826

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

36205

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Zhang J, Dobson CM, Wu X, Lerner-Ellis J, Rosenblatt DS, Gravel RA: Impact of cblB mutations on the function of ATP:cob(I)alamin adenosyltransferase in disorders of vitamin B12 metabolism. Mol Genet Metab. 2006 Apr;87(4):315-22. Epub 2006 Jan 24.

Cob(I)alamin (CHEM034752)

Structure for CHEM034752: Cob(I)alamin