adenosylcobyrate (PAMDB110417)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110417
Identification
Name: adenosylcobyrate
Description:A cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • adenosylcobyric acid
Chemical Formula: C55H76N15O11Co
Average Molecular Weight: 1182.2
Monoisotopic Molecular Weight: 1182.5258985928
InChI Key: AXZSUSWNAXMBBB-NQYRMHKHSA-L
InChI: InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC5(=C%10(C(C)(CCC([O-])=O)C(CC(=O)N)C9(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]2([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=45))(CC6(C(C(O)C(O6)N7(C=NC8(=C7N=CN=C8N)))O))N9%10)%11)))))
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
  • 5'-deoxyribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Fatty amide
  • Monosaccharide
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Fatty acyl
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Pyrrolidine
  • Pyrroline
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid salt
  • 1,2-diol
  • Amino acid
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organic metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Metalloheterocycle
  • Organic transition metal salt
  • Organic 1,3-dipolar compound
  • Amine
  • Transition metal alkyl
  • Organopnictogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organic transition metal moeity
  • Carbonyl group
  • Organic salt
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organometallic compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight1182.24 g/molPubChem
Hydrogen Bond Donor Count9 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count18 PubChem
Exact Mass1181.518 g/molPubChem
Monoisotopic Mass1181.518 g/molPubChem
Topological Polar Surface Area456 A^2PubChem
Heavy Atom Count82 PubChem
Formal Charge0 PubChem
Complexity2780 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count9 PubChem
Undefined Atom Stereocenter Count4 PubChem
Defined Bond Stereocenter Count3 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count3 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • adenosylcobalamin biosynthesis from cobyrinate a,c-diamide IPWY-5509
  • adenosylcobalamin biosynthesis from cobyrinate a,c-diamide IIPWY-5508
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI58504
    KEGGC06507
    PubChem44229119