| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-09 23:18:10 UTC |
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| Updated at | 2024-09-09 23:18:11 UTC |
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| NP-MRD ID | NP0334354 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | D-myo-inositol (1,2,6) trisphosphate |
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| Description | D-myo-inositol (1,2,6) trisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). D-myo-inositol (1,2,6) trisphosphate can be found in a number of food items such as biscuit, angelica, rice, and sapodilla, which makes D-myo-inositol (1,2,6) trisphosphate a potential biomarker for the consumption of these food products. |
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| Structure | [H]C1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]1([H])O InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1?,2-,3+,4-,5-,6?/m1/s1 |
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| Synonyms | | Value | Source |
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| D-Myo-inositol (1,2,6) trisphosphoric acid | Generator |
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| Chemical Formula | C6H9O15P3 |
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| Average Mass | 414.0480 Da |
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| Monoisotopic Mass | 413.91872 Da |
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| IUPAC Name | (1R,2S,4R,5R)-2,3,4-trihydroxy-5,6-bis(phosphonatooxy)cyclohexyl phosphate |
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| Traditional Name | (1R,2S,4R,5R)-2,3,4-trihydroxy-5,6-bis(phosphonatooxy)cyclohexyl phosphate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1?,2-,3+,4-,5-,6?/m1/s1 |
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| InChI Key | GKDKOMAJZATYAY-GCVPSNMTSA-H |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. |
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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 | Alcohols and polyols |
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| Direct Parent | Inositol phosphates |
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| Alternative Parents | |
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| Substituents | - Inositol phosphate
- Cyclohexanol
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Secondary alcohol
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic anion
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | 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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