cobalt-precorrin-4 (PAMDB120534)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120534
Identification
Name: cobalt-precorrin-4
Description:A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • cobalt-precorrin-4
  • cobalt-precorrin-4 pentaanion
Chemical Formula: C44H43N4O16CO
Average Molecular Weight: 942.771
Monoisotopic Molecular Weight: 949.2554
InChI Key: QYZXELMKMXMGDC-CDNVWSQKSA-F
InChI:InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24H,5-16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-8/t20?,24-,41-,42+,43+,44+;/m1./s1
CAS number: Not Available
IUPAC Name:3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-κ4N21,N22,N23,N24]tetrapropanoato(9−)}cobaltate(5−) 11,21-δ-lactone
Traditional IUPAC Name: Not Available
SMILES:CC2(OC(=O)CC9(C)(C(CCC(=O)[O-])C1(=CC6(=[N+]5([Co]34(N1C2(C8([N+]3=C(CC7(N4C(CC5=C(CCC(=O)[O-])C(C)(CC(=O)[O-])6)=C(CC(=O)[O-])C(CCC(=O)[O-])=7))C(C)(CCC(=O)[O-])C(CC(=O)[O-])=8))9))))))
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
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Lactone
  • Organic metal salt
  • Organic transition metal salt
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Carboxylic acid
  • Metalloheterocycle
  • Organic salt
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic 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 Weight942.773 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count11 PubChem
Exact Mass942.201 g/molPubChem
Monoisotopic Mass942.201 g/molPubChem
Topological Polar Surface Area334 A^2PubChem
Heavy Atom Count65 PubChem
Formal Charge-7 PubChem
Complexity2200 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count1 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-3 + S-Adenosylmethionine → cobalt-precorrin-4 + S-Adenosylhomocysteine
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
    CHEBI60061
    PUBCHEM52940191
    LIGAND-CPDC11540