| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-17 19:14:16 UTC |
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| Updated at | 2020-11-18 16:39:26 UTC |
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| CannabisDB ID | CDB005149 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Adenosine 3',5'-diphosphate |
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| Description | Adenosine 3',5'-diphosphate, also known as 3-phosphoadenosine 5-phosphate or 3'-phosphoadenylate, belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. Adenosine 3',5'-diphosphate is a strong basic compound (based on its pKa). Adenosine 3',5'-diphosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Adenosine 3',5'-diphosphate has been detected, but not quantified in, several different foods, such as scarlet beans, tronchuda cabbages, horseradish tree, shallots, and lindens. This could make adenosine 3',5'-diphosphate a potential biomarker for the consumption of these foods. An adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. Adenosine 3',5'-diphosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3'-Phosphoadenylate | ChEBI | | Adenosine 3',5'-bisphosphate | ChEBI | | PAP | ChEBI | | Phosphoadenosine phosphate | ChEBI | | 3'-Phosphoadenylic acid | Generator | | Adenosine 3',5'-bisphosphoric acid | Generator | | Phosphoadenosine phosphoric acid | Generator | | Adenosine 3',5'-diphosphoric acid | Generator | | 3'-Phosphoryl-AMP | HMDB | | 3,5-ADP | HMDB | | 3,5-Diphosphoadenosine | HMDB | | 3-Phosphoadenosine 5-phosphate | HMDB | | 5-(Dihydrogen phosphate) 3-adenylate | HMDB | | 5-(Dihydrogen phosphate)3'-adenylic acid | HMDB | | Adenosine 3,5-bis | HMDB | | Adenosine 3,5-bisphosphate | HMDB | | Adenosine 3'-phosphate-5'-phosphate, disodium salt | HMDB | | 3'-Phosphoadenosine 5'-phosphate | HMDB | | Adenosine 3'-phosphate-5'-phosphate, monosodium salt | HMDB | | 3',5'-ADP | HMDB | | Adenosine 3'-phosphate-5'-phosphate | HMDB |
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| Chemical Formula | C10H15N5O10P2 |
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| Average Molecular Weight | 427.2 |
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| Monoisotopic Molecular Weight | 427.0294 |
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| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid |
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| Traditional Name | adenosine 3',5'-bisphosphate |
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| CAS Registry Number | 1053-73-2 |
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| SMILES | NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 |
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| InChI Identifier | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 |
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| InChI Key | WHTCPDAXWFLDIH-KQYNXXCUSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of 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 3',5'-bisphosphates |
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| Alternative Parents | |
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| Substituents | - Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside monophosphate
- Pentose phosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Pentose monosaccharide
- Monosaccharide phosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Organic phosphoric acid derivative
- N-substituted imidazole
- Phosphoric acid ester
- Monosaccharide
- Imidolactam
- Pyrimidine
- Alkyl phosphate
- Imidazole
- Azole
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Amine
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Industrial application: |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 614.5 mg/mL | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Adenosine 3',5'-diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9332100000-c2cf1343058e5c460684 | Spectrum | | Predicted GC-MS | Adenosine 3',5'-diphosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9141400000-8e8cf251eecd6d39cf02 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive | splash10-000i-0913100000-4559e980fc823f06cda1 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive | splash10-000i-0910000000-164b37f4075a5627b64d | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive | splash10-000i-1900000000-0f28c9a19c771609202d | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0902300000-77268ef9fe8672f81e9f | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-6986eb10675f363acf42 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900000000-493254661a51349997bd | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-7801900000-b4b0af4deca129a6a12c | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9800000000-4a1ffcf05d9938fe121e | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-fb4a5bf16d0e5bcaa1e0 | Spectrum |
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