cobalt-precorrin-6A (PAMDB120569)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120569
Identification
Name: cobalt-precorrin-6A
Description:A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Cobalt-precorrin-6x
Chemical Formula: C44H45N4O16CO
Average Molecular Weight: 944.787
Monoisotopic Molecular Weight: 952.2789
InChI Key: IQYFUBWUDURPDJ-IICGDJHVSA-E
InChI:InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+4/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC8(CCC([O-])=O)(C(CC([O-])=O)=C5([N+]2(=C(CC1(C(CCC([O-])=O)=C(CC(=O)[O-])C3(C)([N+]=1[Co]72([N+]4(C(C3)=C(C(C)(CC([O-])=O)C=4C=C6(C(C(C5(C)N67)(C)CC([O-])=O)CCC(=O)[O-]))CCC([O-])=O)))))8)))
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
  • Metallotetrapyrrole skeleton
  • Diterpenoid
  • Pyrrolidine
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Carboxylic acid
  • Metalloheterocycle
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-7
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight943.781 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count12 PubChem
Exact Mass943.208 g/molPubChem
Monoisotopic Mass943.208 g/molPubChem
Topological Polar Surface Area348 A^2PubChem
Heavy Atom Count65 PubChem
Formal Charge-8 PubChem
Complexity2320 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count2 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
cobalt-precorrin-5B + S-Adenosylmethionine → cobalt-precorrin-6A + S-Adenosylhomocysteine
cobalt-precorrin-6B + NAD+ → cobalt-precorrin-6A + NADH
Pathways:
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI60064
    PUBCHEM52940121
    LIGAND-CPDC11542