| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:44:28 UTC |
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| Update Date | 2016-11-09 01:22:33 UTC |
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| Accession Number | CHEM041896 |
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| Identification |
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| Common Name | 2-C-methyl-D-erythritol-2,4-cyclodiphosphate |
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| Class | Small Molecule |
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| Description | 2-c-methyl-d-erythritol-2,4-cyclodiphosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-c-methyl-d-erythritol-2,4-cyclodiphosphate can be found in a number of food items such as papaya, yautia, italian oregano, and daikon radish, which makes 2-c-methyl-d-erythritol-2,4-cyclodiphosphate a potential biomarker for the consumption of these food products. |
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| Contaminant Sources | |
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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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| 2-C-Methyl-D-erythritol-2,4-cyclodiphosphoric acid | Generator |
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| Chemical Formula | C5H10O9P2 |
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| Average Molecular Mass | 276.075 g/mol |
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| Monoisotopic Mass | 275.981 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate) |
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| Traditional Name | 7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate) |
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| SMILES | CC1(CO)OP([O-])(=O)OP([O-])(=O)OCC1O |
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| InChI Identifier | InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2 |
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| InChI Key | SFRQRNJMIIUYDI-UHFFFAOYSA-L |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organic oxoanionic compounds |
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| Sub Class | Organic pyrophosphates |
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| Direct Parent | Organic pyrophosphates |
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| Alternative Parents | |
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| Substituents | - Organic pyrophosphate
- Organic phosphoric acid derivative
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic anion
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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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 | Not Available |
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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 | HMDB0304060 |
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| FooDB ID | FDB030324 |
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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 | 24784757 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 73799927 |
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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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