| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 18:58:23 UTC |
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| Update date | 2019-11-26 03:21:40 UTC |
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| Primary ID | FDB030293 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate |
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| Description | 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate, also known as phytate or phytic 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. 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate can be found in a number of food items such as scarlet bean, arrowroot, salmonberry, and roman camomile, which makes 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate a potential biomarker for the consumption of these food products. 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate can be found primarily in blood and urine, as well as throughout most human tissues. In humans, 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate is involved in a couple of metabolic pathways, which include inositol metabolism and inositol phosphate metabolism. |
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| CAS Number | 83-86-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H18O24P6 |
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| IUPAC name | {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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| InChI Identifier | InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) |
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| InChI Key | IMQLKJBTEOYOSI-UHFFFAOYSA-N |
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| Isomeric SMILES | OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1OP(O)(O)=O |
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| Average Molecular Weight | 660.0353 |
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| Monoisotopic Molecular Weight | 659.861370576 |
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| Classification |
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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
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Foods | Grains: Nuts and legumes: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | 1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9011130000-5431c0ee735538ced179 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-2000029000-170b59b987d1793da521 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-2000029000-2abfcb8b1f82e5ed9d0f | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-5000910000-898702e2b03bf951e93b | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-4000009000-9f6af14cfd403477a602 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000002000-e40f60df66da33ed1adc | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-4637889507d0d883c7be | 2015-04-25 | View Spectrum |
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| NMR | Not Available |
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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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| 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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