adenosylcobalamin 5'-phosphate (PAMDB110421)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110421
Identification
Name: adenosylcobalamin 5'-phosphate
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C72H99N18O20P2Co
Average Molecular Weight: 1659.6325010298
Monoisotopic Molecular Weight: 1659.6325010298
InChI Key: ZKESCEDFYCGFMC-OUCXYWSSSA-J
InChI: InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC%15(C=C%13(C(N%12(C%14(OC(COP([O-])(=O)[O-])C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C8(C(CC(=O)N)(C(CCC(N)=O)C7(C=C6(C(C)(C)C(CCC(N)=O)C5(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=CC(C)=%15))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassCorrinoids
Direct Parent Cobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Metallotetrapyrrole skeleton
  • Pentose phosphate
  • Pentose-5-phosphate
  • 5'-deoxyribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Benzimidazole
  • Imidazopyrimidine
  • Aminopyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Fatty amide
  • Imidolactam
  • Benzenoid
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Pyrrolidine
  • Imidazole
  • Pyrroline
  • Azole
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Lactam
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Azacycle
  • Organic metal salt
  • Oxacycle
  • Carboxylic acid derivative
  • Metalloheterocycle
  • Organic transition metal salt
  • Organopnictogen compound
  • Organooxygen compound
  • Amine
  • Alcohol
  • Organic salt
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary amine
  • Transition metal alkyl
  • Organic transition metal moeity
  • Organometallic compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (ADENOSYLCOBALAMIN-5-P)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass1657.5448ChemAxon
logP7.8789ChemAxon
H-bond acceptors38ChemAxon
H-bond donors17ChemAxon
Rotatable bonds29ChemAxon
PSA670.9100ChemAxon
RO5 violations4ChemAxon
RO3 violations6ChemAxon
Refractivity427.7169ChemAxon
Atoms212ChemAxon
Rings11ChemAxon
Heavy atoms113ChemAxon
Hydrogen atoms99ChemAxon
Heteroatoms41ChemAxon
N/O atoms38ChemAxon
Inorganic atoms1ChemAxon
Halogen atoms0ChemAxon
Chiral centers18ChemAxon
R/S chiral centers18ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds10ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds4ChemAxon
Undefined stereo double bonds 6ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • adenosylcobalamin salvage from cobinamide ICOBALSYN-PWY
  • adenosylcobalamin biosynthesis from cobyrinate a,c-diamide IPWY-5509
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PseudoCycADENOSYLCOBALAMIN-5-P