Record Information
Version1.0
Creation date2015-05-07 19:47:50 UTC
Update date2020-09-17 15:40:16 UTC
Primary IDFDB030683
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameATP
DescriptionAdenosine triphosphate, also known as H4ATP or adephos, belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. Adenosine triphosphate is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalance. Adenosine triphosphate is a strong basic compound (based on its pKa). Adenosine triphosphate exists in all living species, ranging from bacteria to humans. In humans, adenosine triphosphate is involved in azathioprine action pathway. Outside of the human body, Adenosine triphosphate is found, on average, in the highest concentration within beers. Adenosine triphosphate has also been detected, but not quantified in, several different foods, such as natal plums, cabbages, quinoa, redcurrants, and sesames. This could make adenosine triphosphate a potential biomarker for the consumption of these foods. Adenosine triphosphate is a potentially toxic compound.
CAS Number56-65-5
Structure
Thumb
Synonyms
SynonymSource
Adenosine 5'-triphosphateChEBI
Adenosine-5'-triphosphateChEBI
AdephosChEBI
AdetolChEBI
AdynolChEBI
AtipiChEBI
AtriphosChEBI
CardenosineChEBI
FosfobionChEBI
GlucobasinChEBI
H4ATPChEBI
MyotriphosChEBI
TriadenylChEBI
TriphosphadenChEBI
Adenosine 5'-triphosphoric acidGenerator
Adenosine triphosphoric acidGenerator
ADENOSINE-5'-triphosphoric acidGenerator
5'-(Tetrahydrogen triphosphate) adenosineHMDB
5'-ATPHMDB
Adenosine 5'-triphosphorateHMDB
AdenylpyrophosphorateHMDB
Adenylpyrophosphoric acidHMDB
ATPHMDB, KEGG
PhosphobionHMDB
StriadyneHMDB, MeSH
Triphosphoric acid adenosine esterHMDB
AdenylpyrophosphateMeSH, HMDB
5’-ATPHMDB
Adenosine 5’-triphosphateHMDB
Adenosine 5’-triphosphoric acidHMDB
Adenosine triphosphateHMDB
Adenosine-5’-triphosphateHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.49 g/LALOGPS
logP-0.84ALOGPS
logP-5.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area279.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.81 m³·mol⁻¹ChemAxon
Polarizability38.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16N5O13P3
IUPAC name({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
InChI IdentifierInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI KeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
Isomeric SMILESNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Average Molecular Weight507.181
Monoisotopic Molecular Weight506.995745159
Classification
Description Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside triphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside triphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Biological location:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSATP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004j-9785600000-9d385d54b8bf3d01c79aSpectrum
Predicted GC-MSATP, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f7a-2129514000-9059f6c87291f92b0cb5Spectrum
Predicted GC-MSATP, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_16, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TMS_2_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSATP, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negativesplash10-0a4i-0131190000-316dbdca27f38ad8ee57Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negativesplash10-004i-0000900000-f5ffc4694dfd302fd52dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negativesplash10-0a4i-0000900000-e9a09b9360491c310280Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0000900000-f5ffc4694dfd302fd52dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0000900000-e9a09b9360491c310280Spectrum
MS/MSLC-MS/MS Spectrum - n/a 35V, positivesplash10-03di-0003900000-82c389314f7350fab875Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-0a4i-0100190000-922e5f751812c8bd89bcSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, positivesplash10-000i-0901420000-44d898eb6218dc6e081fSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, positivesplash10-000i-0900100000-b93a7d45ee103ceb59b6Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 40V, positivesplash10-000i-0900000000-296ded2a98ed98f22450Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 50V, positivesplash10-000i-0900000000-9349def51790b33b6323Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 66V, positivesplash10-000i-1900000000-049985fb880827a0d9a4Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 82V, positivesplash10-000i-1900000000-1d79fc72baa703a816cfSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 97V, positivesplash10-000i-2900000000-136ea397740616434de7Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 112V, positivesplash10-014r-4900000000-e53bae9d9851c94179c8Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 133V, positivesplash10-014i-9700000000-76dacfdda05972956c70Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 154V, positivesplash10-014i-9200000000-4ca00afb7e2831eedaa2Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 184V, positivesplash10-014i-9000000000-7208de8d2446aa0799e2Spectrum
MS/MSLC-MS/MS Spectrum - n/a 35V, positivesplash10-03di-0002900000-39bf04fe36582d191561Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0911310000-f883981fb555288ec858Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-8ed3fe63c389ec26b73fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-96bc47060403ae952c30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-0830290000-0774525fed54afda165aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3930000000-a285e09b97437217cb03Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-7648d24e56aa73a5feb0Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference