| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:54:15 UTC |
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| Update Date | 2016-11-09 01:22:37 UTC |
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| Accession Number | CHEM042194 |
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| Identification |
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| Common Name | D-threo-isocitrate |
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| Class | Small Molecule |
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| Description | Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. |
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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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| 1-Hydroxytricarballylate | ChEBI | | 1-Hydroxytricarballylic acid | Generator | | Isocitric acid(3-) | Generator | | Isocitric acid | Generator, MeSH | | Isocitrate | ChEBI | | D-Threo-isocitric acid | Generator | | Isocitric acid, disodium salt | MeSH | | Isocitric acid, trisodium salt | MeSH | | Isocitric acid, calcium salt | MeSH | | Isocitric acid, sodium salt | MeSH | | Isocitric acid, (11)C-labeled | MeSH | | Isocitric acid, potassium salt | MeSH |
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| Chemical Formula | C6H5O7 |
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| Average Molecular Mass | 189.100 g/mol |
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| Monoisotopic Mass | 189.004 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-hydroxypropane-1,2,3-tricarboxylate |
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| Traditional Name | isocitrate |
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| SMILES | OC(C(CC([O-])=O)C([O-])=O)C([O-])=O |
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| InChI Identifier | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 |
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| InChI Key | ODBLHEXUDAPZAU-UHFFFAOYSA-K |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Beta-hydroxy acid
- Monosaccharide
- Hydroxy acid
- Secondary alcohol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic anion
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-6c8c6fab8c66de2ae6c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-2900000000-039ad06f198790eca7e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06si-3900000000-11d9e778d4bb77771523 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-91a9dfd5a22aa22c406e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-38830be7725758271cbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi0-9600000000-34909727d82df54c231b | 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 | HMDB0304324 |
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| FooDB ID | FDB030800 |
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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 | Isocitrate |
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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 | 4573809 |
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| ChEBI ID | 16087 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | YMDB01013 |
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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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