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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 12:28:40 UTC
Update Date2021-09-14 14:58:03 UTC
HMDB IDHMDB0006502
Secondary Accession Numbers
  • HMDB06502
Metabolite Identification
Common NameP1,P4-Bis(5'-adenosyl) tetraphosphate
DescriptionP1,P4-Bis(5'-adenosyl) tetraphosphate, also known as a(5')P4(5')a or adenosine(5')tetraphospho(5')adenosine, belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Based on a literature review a significant number of articles have been published on P1,P4-Bis(5'-adenosyl) tetraphosphate.
Structure
Data?1582752387
Synonyms
ValueSource
P1,P4-Bis(5'-adenosyl) tetraphosphoric acidGenerator
a(5')P4(5')aHMDB
Adenosine(5')tetraphospho(5')adenosineHMDB
Bis(5'-adenylyl) diphosphateHMDB
p(1),p(4)-Bis(5'-adenosyl) tetraphosphateHMDB
Diadenosine 5',5'''-p(1),p(4)--tetraphosphateHMDB
Ap4aHMDB
AppppAHMDB
p(1), p(4)-Diadenosine-5'tetraphosphateHMDB
Diadenosine tetraphosphateHMDB
Bis(5'-adenosyl)tetraphosphateHMDB
[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinateHMDB
p(1),p(4)-Bis(5'-adenosyl) tetraphosphoric acidGenerator
Chemical FormulaC20H28N10O19P4
Average Molecular Weight836.39
Monoisotopic Molecular Weight836.048266714
IUPAC Name[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
Traditional Name{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O
InChI Identifier
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)
InChI KeyYOAHKNVSNCMZGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class(5'->5')-dinucleotides
Sub ClassNot Available
Direct Parent(5'->5')-dinucleotides
Alternative Parents
Substituents
  • (5'->5')-dinucleotide
  • Purine ribonucleoside polyphosphate
  • Purine nucleotide sugar
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Amine
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.72 g/LALOGPS
logP10(-0.71) g/LALOGPS
logP10(-9.5) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Acidic)0.59ChemAxon
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area433.97 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity166.1 m³·mol⁻¹ChemAxon
Polarizability67.27 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+276.18531661259
DarkChem[M-H]-254.02431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
P1,P4-Bis(5'-adenosyl) tetraphosphateNC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O6159.1Standard polar33892256
P1,P4-Bis(5'-adenosyl) tetraphosphateNC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O3953.2Standard non polar33892256
P1,P4-Bis(5'-adenosyl) tetraphosphateNC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O7083.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Positive-QTOFsplash10-000i-0910100030-a88fd8e21b7c13c9b3a52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Positive-QTOFsplash10-000i-0900000000-93b2f6afb71ce679c45f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Positive-QTOFsplash10-000i-0900000000-54315761be8a47ce91702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Negative-QTOFsplash10-0019-0600010090-f05ca050f93a251045c42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Negative-QTOFsplash10-001i-1900010000-99b136d69b1c8a561f982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Negative-QTOFsplash10-00lr-1915100000-a19bc221a91b913037ab2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Negative-QTOFsplash10-000i-0000000090-6431f323ac4bbd8e5d6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Negative-QTOFsplash10-00kr-0300111090-711f66d645287eeee6ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Negative-QTOFsplash10-052r-0410930210-7464a97fd6a4d6a9c6542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Positive-QTOFsplash10-000i-0100000090-6ee3ef861ee3c5c248d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Positive-QTOFsplash10-000i-0200002190-dcf5dd20498ac66713332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Positive-QTOFsplash10-000i-0900200000-9763d54469afed6747dc2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023944
KNApSAcK IDNot Available
Chemspider ID189
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID1484745
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available