adenosylcobinamide (PAMDB110424)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110424
Identification
Name: adenosylcobinamide
Description:A cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • AdoCbi
Chemical Formula: C58H84N16O11Co
Average Molecular Weight: 1240.3
Monoisotopic Molecular Weight: 1239.5837478227
InChI Key: KQXSPGAEBZWHMC-VUCSARQQSA-M
InChI: InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1
CAS number: Not Available
IUPAC Name:{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1?,??1?????1??,???tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)
Traditional IUPAC Name: {[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1?,??1?????1??,???tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)
SMILES:C[CH](CNC(CCC4(C8(N3([Co--]17([N+]5(C(=C(C)C2(=[N+]1C(C(C2CCC(N)=O)(CC(=O)N)C)(C)[CH]3C(CC(=O)N)4))C(C(CCC(=O)N)C=5C=C6(C(C)(C)C(CCC(=O)N)C(=[N+]67)C=8C))(CC(=O)N)C))CC9(OC(C(O)C(O)9)N%11(C=NC%10(=C(N)N=CN=C%10%11))))))C)=O)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassTetrapyrroles and derivatives
Direct Parent Metallotetrapyrroles
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • 5'-deoxyribonucleoside
  • N-glycosyl compound
  • Glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Monosaccharide
  • Primary aromatic amine
  • Pyrimidine
  • Imidolactam
  • Fatty acyl
  • Fatty amide
  • Oxolane
  • Azole
  • Imidazole
  • Pyrrolidine
  • Pyrroline
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Ketimine
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic transition metal salt
  • Oxacycle
  • Azacycle
  • Organic metal salt
  • Organic nitrogen compound
  • Alcohol
  • Organic transition metal moeity
  • Organometallic compound
  • Organonitrogen compound
  • Imine
  • Organooxygen compound
  • Primary amine
  • Organic salt
  • Organic cobalt salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Transition metal alkyl
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:+1
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 Solubility0.019 mg/mLALOGPS
logP2.12ALOGPS
logP-5.2ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.47ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area467.5 Å2ChemAxon
Rotatable Bond Count24ChemAxon
Refractivity313.7 m3·mol-1ChemAxon
Polarizability126.05 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
adenosylcobinamide + GTP → adenosyl-cobinamide phosphate + GDP + Hydrogen ion
Purine-ribonucleosides-5-PPP + adenosylcobinamide → adenosyl-cobinamide phosphate + Purine-ribonucleosides-5-PP + Hydrogen ion
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI2480
HMDBHMDB06903
IAF126048459
KEGGC06508
PubChem25244139