| 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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