cobalt-precorrin-5A (PAMDB120490)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120490
Identification
Name: cobalt-precorrin-5A
Description:A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C45H45N4O16CO
Average Molecular Weight: 956.798
Monoisotopic Molecular Weight: 963.27106
InChI Key: BFOLHDVSWWNDKC-IBAGIMPYSA-E
InChI:InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+4/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC1(C89(C(C)(CC(=O)O1)C(C3(N([Co]46([N+]2(C(=C(CCC(=O)[O-])C(C)(CC(=O)[O-])C=2C=3)CC5(C)(N4C(C(CCC(=O)[O-])=C(CC(=O)[O-])5)=CC7(C(C)(CCC(=O)[O-])C(CC(=O)[O-])=C([N+]6=7)8)))))9))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
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Pyrroline
  • Pyrrolidine
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Lactone
  • Oxacycle
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic salt
  • 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 Weight957.808 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count11 PubChem
Exact Mass957.224 g/molPubChem
Monoisotopic Mass957.224 g/molPubChem
Topological Polar Surface Area345 A^2PubChem
Heavy Atom Count66 PubChem
Formal Charge-5 PubChem
Complexity2390 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 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:
S-Adenosylmethionine + cobalt-precorrin-4 → S-Adenosylhomocysteine + cobalt-precorrin-5A + Hydrogen ion
cobalt-precorrin-5A + Water → Hydrogen ion + cobalt-precorrin-5B + Acetaldehyde
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
    CHEBI60062
    PUBCHEM52940219
    LIGAND-CPDC16242