Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120007
Identification
Name: cobalt-precorrin-8
Description:A cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom.
Structure
Thumb
Synonyms:
  • Cobalt-precorrin 8
  • cobalt-precorrin-8x
Chemical Formula: C45H53N4O14CO
Average Molecular Weight: 932.862
Monoisotopic Molecular Weight: 939.3438
InChI Key: HUJXLTQPALABTM-KULNHNNRSA-G
InChI:InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+4/p-7/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(2−)}cobalt
Traditional IUPAC Name: Not Available
SMILES:CC2(C1(C(CCC([O-])=O)=C(C)C6(C)([N+]=1[Co]58([N+]3([CH](C(C(CCC([O-])=O)(C)C2=3)CC([O-])=O)C4(C)(C(C)(CC([O-])=O)C(CCC(=O)[O-])C([N+]45)=C(C7(=[N+](C(C6)=C(C(C)(CC([O-])=O)7)CCC([O-])=O)8))C))))))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassCorrinoids
Direct Parent Precorrins
Alternative Parents
Substituents
  • Precorrin
  • Sesterterpenoid
  • Metallotetrapyrrole skeleton
  • Pyrrolidine
  • Pyrroline
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Azacycle
  • Organic transition metal salt
  • Organic metal salt
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic salt
  • Carbonyl group
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight932.866 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count18 PubChem
Rotatable Bond Count11 PubChem
Exact Mass932.289 g/molPubChem
Monoisotopic Mass932.289 g/molPubChem
Topological Polar Surface Area330 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-5 PubChem
Complexity2190 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count8 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References:
    • Keller JP, Smith PM, Benach J, Christendat D, deTitta GT, Hunt JF (2002)The crystal structure of MT0146/CbiT suggests that the putative precorrin-8w decarboxylase is a methyltransferase. Structure (London, England : 1993) 10, Pubmed: 12429089
    • Roessner CA, Scott AI (2006)Fine-tuning our knowledge of the anaerobic route to cobalamin (vitamin B12). Journal of bacteriology 188, Pubmed: 16936030
    • Santander PJ, Kajiwara Y, Williams HJ, Scott AI (2006)Structural characterization of novel cobalt corrinoids synthesized by enzymes of the vitamin B12 anaerobic pathway. Bioorganic & medicinal chemistry 14, Pubmed: 16198574
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI3795
    PUBCHEM44229179
    LIGAND-CPDC11545