cobalt-factor III (PAMDB120171)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120171
Identification
Name: cobalt-factor III
Description:A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt(II)-factor III; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C43H38N4O16CO
Average Molecular Weight: 925.72
Monoisotopic Molecular Weight: 933.22406
InChI Key: SYPADIJAMFFFME-CYGMIEPJSA-D
InChI:InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+4/p-10/t24-,25-,42+,43+;/m1./s1
CAS number: Not Available
IUPAC Name:{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(10−)}cobaltate(8−)
Traditional IUPAC Name: Not Available
SMILES:CC1(=C8([N+]4(=C(C=C7(N3(C(=CC5(C(CC(=O)[O-])=C(CCC(=O)[O-])C6(=CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C1N2[Co]34[N+]=56))))C(CCC(=O)[O-])C(C)(CC(=O)[O-])7)))C(CCC(=O)[O-])C(C)(CC(=O)[O-])8)))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct Parent Metallotetrapyrroles
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Heteroaromatic compound
  • Pyrroline
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Azacycle
  • Organic transition metal salt
  • Organic metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic salt
  • Carbonyl group
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-8
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight925.722 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count12 PubChem
Exact Mass925.161 g/molPubChem
Monoisotopic Mass925.161 g/molPubChem
Topological Polar Surface Area348 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-8 PubChem
Complexity2190 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
cobalt-factor III + Donor-H2 → cobalt-precorrin-3 + Acceptor
S-Adenosylmethionine + cobalt-sirohydrochlorin → Hydrogen ion + S-Adenosylhomocysteine + cobalt-factor III
Pathways:
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References:
    • Moore SJ, Biedendieck R, Lawrence AD, Deery E, Howard MJ, Rigby SE, Warren MJ (2013)Characterization of the enzyme CbiH60 involved in anaerobic ring contraction of the cobalamin (vitamin B12) biosynthetic pathway. The Journal of biological chemistry 288, Pubmed: 23155054
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI73299
    LIGAND-CPDC17401
    PUBCHEM44229129