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Showing Compound ATP (FDB030683)

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
MOLSDFPDBSMILESInChI
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-0131190000-316dbdca27f38ad8ee572012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negativesplash10-004i-0000900000-f5ffc4694dfd302fd52d2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negativesplash10-0a4i-0000900000-e9a09b9360491c3102802012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0000900000-f5ffc4694dfd302fd52d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0000900000-e9a09b9360491c3102802017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 35V, positivesplash10-03di-0003900000-82c389314f7350fab8752020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-0a4i-0100190000-922e5f751812c8bd89bc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, positivesplash10-000i-0901420000-44d898eb6218dc6e081f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, positivesplash10-000i-0900100000-b93a7d45ee103ceb59b62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 40V, positivesplash10-000i-0900000000-296ded2a98ed98f224502020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 50V, positivesplash10-000i-0900000000-9349def51790b33b63232020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 66V, positivesplash10-000i-1900000000-049985fb880827a0d9a42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 82V, positivesplash10-000i-1900000000-1d79fc72baa703a816cf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 97V, positivesplash10-000i-2900000000-136ea397740616434de72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 112V, positivesplash10-014r-4900000000-e53bae9d9851c94179c82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 133V, positivesplash10-014i-9700000000-76dacfdda05972956c702020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 154V, positivesplash10-014i-9200000000-4ca00afb7e2831eedaa22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 184V, positivesplash10-014i-9000000000-7208de8d2446aa0799e22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 35V, positivesplash10-03di-0002900000-39bf04fe36582d1915612020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0911310000-f883981fb555288ec8582016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-8ed3fe63c389ec26b73f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-96bc47060403ae952c302016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-0830290000-0774525fed54afda165a2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3930000000-a285e09b97437217cb032016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-7648d24e56aa73a5feb02016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
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