Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:47:50 UTC |
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Update date | 2020-09-17 15:40:16 UTC |
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Primary ID | FDB030683 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | ATP |
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Description | Adenosine 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. |
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CAS Number | 56-65-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Adenosine 5'-triphosphate | ChEBI | Adenosine-5'-triphosphate | ChEBI | Adephos | ChEBI | Adetol | ChEBI | Adynol | ChEBI | Atipi | ChEBI | Atriphos | ChEBI | Cardenosine | ChEBI | Fosfobion | ChEBI | Glucobasin | ChEBI | H4ATP | ChEBI | Myotriphos | ChEBI | Triadenyl | ChEBI | Triphosphaden | ChEBI | Adenosine 5'-triphosphoric acid | Generator | Adenosine triphosphoric acid | Generator | ADENOSINE-5'-triphosphoric acid | Generator | 5'-(Tetrahydrogen triphosphate) adenosine | HMDB | 5'-ATP | HMDB | Adenosine 5'-triphosphorate | HMDB | Adenylpyrophosphorate | HMDB | Adenylpyrophosphoric acid | HMDB | ATP | HMDB, KEGG | Phosphobion | HMDB | Striadyne | HMDB, MeSH | Triphosphoric acid adenosine ester | HMDB | Adenylpyrophosphate | MeSH, HMDB | 5’-ATP | HMDB | Adenosine 5’-triphosphate | HMDB | Adenosine 5’-triphosphoric acid | HMDB | Adenosine triphosphate | HMDB | Adenosine-5’-triphosphate | HMDB |
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Predicted Properties | |
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Chemical Formula | C10H16N5O13P3 |
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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 |
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InChI Identifier | InChI=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 |
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InChI Key | ZKHQWZAMYRWXGA-KQYNXXCUSA-N |
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Isomeric SMILES | NC1=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 |
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Average Molecular Weight | 507.181 |
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Monoisotopic Molecular Weight | 506.995745159 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleotides |
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Sub Class | Purine ribonucleotides |
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Direct Parent | Purine ribonucleoside triphosphates |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Source: Biological location: |
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Role | Biological role: Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | ATP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004j-9785600000-9d385d54b8bf3d01c79a | Spectrum | Predicted GC-MS | ATP, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f7a-2129514000-9059f6c87291f92b0cb5 | Spectrum | Predicted GC-MS | ATP, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TMS_2_17, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | ATP, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative | splash10-0a4i-0131190000-316dbdca27f38ad8ee57 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative | splash10-004i-0000900000-f5ffc4694dfd302fd52d | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) , Negative | splash10-0a4i-0000900000-e9a09b9360491c310280 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-004i-0000900000-f5ffc4694dfd302fd52d | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-0a4i-0000900000-e9a09b9360491c310280 | Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 35V, positive | splash10-03di-0003900000-82c389314f7350fab875 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 14V, positive | splash10-0a4i-0100190000-922e5f751812c8bd89bc | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 20V, positive | splash10-000i-0901420000-44d898eb6218dc6e081f | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 30V, positive | splash10-000i-0900100000-b93a7d45ee103ceb59b6 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 40V, positive | splash10-000i-0900000000-296ded2a98ed98f22450 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 50V, positive | splash10-000i-0900000000-9349def51790b33b6323 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 66V, positive | splash10-000i-1900000000-049985fb880827a0d9a4 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 82V, positive | splash10-000i-1900000000-1d79fc72baa703a816cf | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 97V, positive | splash10-000i-2900000000-136ea397740616434de7 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 112V, positive | splash10-014r-4900000000-e53bae9d9851c94179c8 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 133V, positive | splash10-014i-9700000000-76dacfdda05972956c70 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 154V, positive | splash10-014i-9200000000-4ca00afb7e2831eedaa2 | Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 184V, positive | splash10-014i-9000000000-7208de8d2446aa0799e2 | Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 35V, positive | splash10-03di-0002900000-39bf04fe36582d191561 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0911310000-f883981fb555288ec858 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-8ed3fe63c389ec26b73f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900000000-96bc47060403ae952c30 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a59-0830290000-0774525fed54afda165a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-3930000000-a285e09b97437217cb03 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-7648d24e56aa73a5feb0 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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