Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:56:50 UTC |
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Update Date | 2016-11-09 01:09:27 UTC |
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Accession Number | CHEM004967 |
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Identification |
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Common Name | CALCIUM PHYTATE |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Hexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphoric acid | Generator | Sodium phytate | MeSH | Acid, phytic | MeSH | Calcium phytate | MeSH | Inositol hexaphosphate | MeSH | Phytate, calcium | MeSH | Inositol hexakisphosphate | MeSH | Phytate | MeSH | Phytate, sodium | MeSH | Hexaphosphate, inositol | MeSH | Phytic acid | MeSH | Phytin | MeSH | Hexakisphosphate, inositol | MeSH | CALCIUM phytic acid | Generator |
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Chemical Formula | C6H6Ca6O24P6 |
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Average Molecular Mass | 888.401 g/mol |
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Monoisotopic Mass | 887.543 g/mol |
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CAS Registry Number | 7776-28-5 |
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IUPAC Name | hexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate |
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Traditional Name | hexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate |
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SMILES | [Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([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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InChI Identifier | InChI=1S/C6H18O24P6.6Ca/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);;;;;;/q;6*+2/p-12 |
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InChI Key | WPEXVRDUEAJUGY-UHFFFAOYSA-B |
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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
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic calcium salt
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-ee6e9c0db4f4994e0a56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000090-ee6e9c0db4f4994e0a56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000000090-ee6e9c0db4f4994e0a56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000090-2b6d0e3621444d1efbd2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000000090-2b6d0e3621444d1efbd2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000000090-2b6d0e3621444d1efbd2 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 24495 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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