| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-05-06 19:43:39 UTC |
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| Update Date | 2020-05-07 14:44:58 UTC |
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| BMDB ID | BMDB0109720 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Cyclic ADP-ribose |
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| Description | Cyclic ADP ribose belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review a significant number of articles have been published on Cyclic ADP ribose. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H21N5O13P2 |
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| Average Molecular Weight | 541.303 |
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| Monoisotopic Molecular Weight | 541.061109752 |
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| IUPAC Name | (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.1^{2,5}.1^{13,16}.0^{17,21}]hexacosa-18,20,22-triene-8,10-dione |
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| Traditional Name | (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.1^{2,5}.1^{13,16}.0^{17,21}]hexacosa-18,20,22-triene-8,10-dione |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN4[C@H](O2)[C@@H]1O)C3=N |
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| InChI Identifier | InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 |
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| InChI Key | BQOHYSXSASDCEA-TYASJMOZSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Pentose phosphates |
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| Alternative Parents | |
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| Substituents | - Pentose phosphate
- Pentose-5-phosphate
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Pyrimidine
- Imidolactam
- Oxolane
- Heteroaromatic compound
- Imidazole
- Azole
- 1,2-diol
- Secondary alcohol
- Azacycle
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic nitrogen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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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 | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | Not Available |
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