cob(II)yrinate a,c-diamide (PAMDB110419)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110419
Identification
Name: cob(II)yrinate a,c-diamide
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • cob(II)yrinic acid a,c-diamide
  • Cob(II)yrinate diamide
Chemical Formula: C45H56N6O12Co
Average Molecular Weight: 931.9
Monoisotopic Molecular Weight: 936.3679466545
InChI Key: IADMSJRJSGLGJI-OKJGWHJPSA-H
InChI: InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC1(C8(C(CCC([O-])=O)C(C)(C)C6([N+]([Co--]35([N+]4(=C(C(C(C([CH]2(C(C(CCC([O-])=O)(C)C=1N23)CC([O-])=O))(C)4)(C)CC(N)=O)CCC(=O)[O-])C(=C7([N+]5=C(C=6)C(C(C)(CC(N)=O)7)CCC([O-])=O))C)))=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
  • Pentacarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Pyrrolidine
  • Pyrroline
  • Carboxamide group
  • Carboxylic acid salt
  • Primary carboxylic acid amide
  • Organic metal salt
  • Organic transition metal salt
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic salt
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:+1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight931.906 g/molPubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count16 PubChem
Rotatable Bond Count13 PubChem
Exact Mass931.329 g/molPubChem
Monoisotopic Mass931.329 g/molPubChem
Topological Polar Surface Area325 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-3 PubChem
Complexity2200 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count9 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count3 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
cob(II)yrinate c-monoamide + L-Glutamine + ATP + Water → cob(II)yrinate a,c-diamide + L-glutamate + ADP + phosphate + Hydrogen ion
cobyrinate + L-Glutamine + ATP + Water → cob(II)yrinate a,c-diamide + L-glutamate + ADP + phosphate + Hydrogen ion
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • cob(II)yrinate a,c-diamide biosynthesis II (late cobalt incorporation)PWY-7376
  • adenosylcobalamin biosynthesis from cobyrinate a,c-diamide IPWY-5509
  • adenosylcobalamin biosynthesis from cobyrinate a,c-diamide IIPWY-5508
  • cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI27937
    KEGGC06504
    PubChem44229093