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 | Not Available |
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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 | Not Available |
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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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