cob(I)alamin (PAMDB120269)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120269
Identification
Name: cob(I)alamin
Description:A cobalamin in which the central cobalt atom has an oxidation state of +1.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Cob(I)alamin
  • vitamin B-12s
  • Vitamin B12s
Chemical Formula: C62H88N13O14PCO
Average Molecular Weight: 1329.36
Monoisotopic Molecular Weight: 1329.5721
InChI Key: QDYKIIMTNDYRAM-DSRCUDDDSA-L
InChI:InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+4/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
CAS number: 18534-66-2
IUPAC Name:cob(I)alamin
Traditional IUPAC Name: Not Available
SMILES:CC%10(=C(C)C=C9(N8(C%12(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C)(C(CC(N)=O)[CH]%11(C7(C)(C(C)(CC(N)=O)C(CCC(=O)N)C6(C(C)=C5(C(CC(=O)N)(C)C(CCC(N)=O)C4(C=C3(C(C)(C)C(CCC(N)=O)C2(C(C)=C1N([Co]([N+]=23)([N+]=45)([N+]=67)N(=C8)C9=C%10)%11)))))))))C(O)%12))))
Chemical Taxonomy
Taxonomy DescriptionThis compound 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 ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassCorrinoids
Direct Parent Cobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Metallotetrapyrrole skeleton
  • 1-ribofuranosylbenzimidazole
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Benzimidazole
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Benzenoid
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • Phosphoric acid ester
  • Fatty acyl
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxolane
  • Pyrroline
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Imine
  • Carbonyl group
  • Alcohol
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:2
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.045 mg/mLALOGPS
logP1.04ALOGPS
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area492.38 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity352.19 m3·mol-1ChemAxon
Polarizability134.58 Å3ChemAxon
Number of Rings12ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
ATP + cob(I)alamin → coenzyme B12 + Triphosphate
Pathways: Not Available
Spectra
Spectra: Not Available
References
References:
  • 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. [16439175 ]
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC15982
HMDBHMDB03429
BIGG36205
CHEMSPIDER4573816
PUBCHEM5460183
CHEBI15982
LIGAND-CPDC00853
CAS18534-66-2