Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 08:52:17 UTC |
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Update Date | 2021-09-24 08:52:17 UTC |
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HMDB ID | HMDB0304318 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | D-myo-inositol (1,3,4)-trisphosphate |
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Description | D-myo-inositol (1,3,4)-trisphosphate, also known as ins(1,3,4)p3 or inositol 1,3,4-trisphosphoric acid, is a member of the class of compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-inositol (1,3,4)-trisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). D-myo-inositol (1,3,4)-trisphosphate can be found in a number of food items such as vanilla, hyacinth bean, japanese pumpkin, and green bean, which makes D-myo-inositol (1,3,4)-trisphosphate a potential biomarker for the consumption of these food products. |
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Structure | [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])OP([O-])([O-])=O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/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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1D-Myo-inositol 1,3,4-trisphosphate | ChEBI | 1D-Myo-inositol 1,3,4-trisphosphoric acid | Generator | 1D-Myo-inositol 1,3,4-trisphosphoric acid(6-) | Generator | myo-Inositol 1,3,4-trisphosphate | MeSH | Inositol 1,3,4-triphosphate | MeSH | Inositol 1,3,4-trisphosphate | MeSH | Inositol 1,3,4-trisphosphate, (D)-isomer | MeSH | 1,3,4-ITP | MeSH | D-Myo-inositol (1,3,4)-trisphosphoric acid | Generator |
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Chemical Formula | C6H9O15P3 |
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Average Molecular Weight | 414.048 |
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Monoisotopic Molecular Weight | 413.918722063 |
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IUPAC Name | (1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate |
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Traditional Name | (1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])OP([O-])([O-])=O |
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InChI Identifier | InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/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 | MMWCIQZXVOZEGG-MLQGYMEPSA-H |
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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 | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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