adenosyl-cobyrinate a,c-diamide (PAMDB110418)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110418
Identification
Name: adenosyl-cobyrinate a,c-diamide
Description:Conjugate base of adenosylcob(III)yrinic acid a,c-diamide.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • adenosyl-cobyrinic acid a,c-diamide
  • Adenosyl cobyrinate diamide
  • Adenosylcob(III)yrinic acid a,c-diamide
  • Adenosylcobyrinic acid a,c-diamide
Chemical Formula: C55H68N11O15Co
Average Molecular Weight: 1182.1
Monoisotopic Molecular Weight: 1186.461960932
InChI Key: OCNLJCZKGHKJGF-NQYRMHKHSA-H
InChI: InChI=1S/C45H62N6O12.C10H12N5O3.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;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,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/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)[O-])C9(C%11(C)(C(C)(CC(N)=O)C(CCC([O-])=O)C1(=[N+]([Co--]3([N+]2(C(=C(C)1)C(C)(CC(N)=O)C(CCC([O-])=O)C=2C=C4(C(C)(C)C(CCC([O-])=O)C(=[N+]34)5)))(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
  • Pentacarboxylic acid or derivatives
  • 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
  • Tetrahydrofuran
  • Imidazole
  • Pyrroline
  • Pyrrolidine
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid salt
  • 1,2-diol
  • Secondary alcohol
  • Amino acid
  • Primary carboxylic acid amide
  • Oxacycle
  • Organic metal salt
  • Carboxylic acid derivative
  • Organic transition metal salt
  • Carboxylic acid
  • Azacycle
  • Metalloheterocycle
  • Organometallic compound
  • Organic transition metal moeity
  • Organooxygen compound
  • Transition metal alkyl
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organic salt
  • Organic nitrogen compound
  • Alcohol
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • an organometallic compound (CPD-690)
Physical Properties
State: Solid
Charge:-4
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 mg/mLALOGPS
logP0.94ALOGPS
logS-4.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area452.86 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity294.61 m3·mol-1ChemAxon
Polarizability116.29 Å3ChemAxon
Number of Rings11ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
    ChEBI58503
    HMDBHMDB01083
    KEGGC06506
    PubChem44229110