Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120050
Identification
Name: cobalt-precorrin-7
Description:A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7.
Structure
Thumb
Synonyms:
  • cobalt-precorrin-7
  • cobalt-precorrin-7 heptaanion
Chemical Formula: C44H50N4O14CO
Average Molecular Weight: 917.827
Monoisotopic Molecular Weight: 924.3203
InChI Key: HNBYEDSKGNPTKQ-LBSHSCIKSA-F
InChI:InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-8/t21?,25-,26+,39-,40-,41+,42+,43?,44+;/m1./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC6(C7(C(C([CH]8(C2(N1([Co]4([N+]3(=C(C=C1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)C(C(CCC(=O)[O-])=C3CC5(C(=C(CCC(=O)[O-])C(=[N+]45)6)C)C)(CC(=O)[O-])C))[N+]=78))C))CC(=O)[O-])(C)CCC(=O)[O-]))
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:-6
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight959.824 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count12 PubChem
Exact Mass959.24 g/molPubChem
Monoisotopic Mass959.24 g/molPubChem
Topological Polar Surface Area348 A^2PubChem
Heavy Atom Count66 PubChem
Formal Charge-8 PubChem
Complexity2290 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count7 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:
Pathways:
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References:
    • Deery E, Schroeder S, Lawrence AD, Taylor SL, Seyedarabi A, Waterman J, Wilson KS, Brown D, Geeves MA, Howard MJ, Pickersgill RW, Warren MJ (2012)An enzyme-trap approach allows isolation of intermediates in cobalamin biosynthesis. Nature chemical biology 8, Pubmed: 23042036
    • Roessner CA, Scott AI (2006)Fine-tuning our knowledge of the anaerobic route to cobalamin (vitamin B12). Journal of bacteriology 188, Pubmed: 16936030
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI70791
    PUBCHEM52940173
    LIGAND-CPDC16244