adenosyl-cobinamide phosphate (PAMDB110422)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110422
Identification
Name: adenosyl-cobinamide phosphate
Description:An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • adenosylcobinamide-P
Chemical Formula: C58H83N16O14PCo
Average Molecular Weight: 1318.3
Monoisotopic Molecular Weight: 1319.5500782311
InChI Key: MQCMBMUJJHSGIF-QMUWONGRSA-K
InChI: InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)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;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./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)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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:CC(OP([O-])(=O)[O-])CNC(=O)CCC5(C)(C(CC(=O)N)C7(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]26([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=4C(C)=C5N67))(CC8(C(C(O)C(O8)N9(C=NC%10(=C9N=CN=C%10N)))O)))%11))))
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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Fatty amide
  • Phosphoric acid ester
  • Fatty acyl
  • Imidolactam
  • Pyrimidine
  • Primary aromatic amine
  • Alkyl phosphate
  • Monosaccharide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Pyrrolidine
  • Pyrroline
  • Secondary alcohol
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • 1,2-diol
  • Carboxamide group
  • Ketimine
  • Organic transition metal salt
  • Carboxylic acid derivative
  • Organic metal salt
  • Azacycle
  • Oxacycle
  • Organic oxygen compound
  • Primary amine
  • Alcohol
  • Organic transition metal moeity
  • Imine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Transition metal alkyl
  • Organopnictogen compound
  • Organometallic compound
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic cobalt salt
  • Amine
  • Organic salt
  • 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 Solubility0.015 mg/mLALOGPS
logP1.69ALOGPS
logP-7.5ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area514.03 Å2ChemAxon
Rotatable Bond Count26ChemAxon
Refractivity324.57 m3·mol-1ChemAxon
Polarizability130.27 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:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • adenosylcobalamin salvage from cobinamide ICOBALSYN-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
    ChEBI58502
    HMDBHMDB12184
    IAF126048461
    KEGGC06509
    PubChem25245159