| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:35:31 UTC |
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| Update Date | 2020-04-22 15:49:28 UTC |
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| BMDB ID | BMDB0012283 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Prephenate |
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| Description | Prephenate, also known as prephenic acid or prephenate, cis, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review a significant number of articles have been published on Prephenate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid | ChEBI | | cis-Prephenic acid | ChEBI | | Prephenic acid, cis | ChEBI | | Prephenic acid | Kegg | | cis-1-Carboxy-4-hydroxy-a-oxo-2,5-cyclohexadiene-1-propanoate | Generator | | cis-1-Carboxy-4-hydroxy-a-oxo-2,5-cyclohexadiene-1-propanoic acid | Generator | | cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoate | Generator | | cis-1-Carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propanoate | Generator | | cis-1-Carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propanoic acid | Generator | | cis-Prephenate | Generator | | Prephenate, cis | Generator | | (1S,4S)-Prephenate | HMDB | | 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid | HMDB | | 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid | HMDB | | 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propionic acid | HMDB | | 1-Carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propanoic acid | HMDB | | 1-Carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propionic acid | HMDB | | PPA | HMDB | | cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propionic acid | HMDB | | cis-1-Carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propionic acid | HMDB | | Prephenate | Generator |
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| Chemical Formula | C10H10O6 |
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| Average Molecular Weight | 226.1828 |
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| Monoisotopic Molecular Weight | 226.047738052 |
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| IUPAC Name | (1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid |
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| Traditional Name | prephenic acid |
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| CAS Registry Number | 126-49-8 |
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| SMILES | O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+ |
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| InChI Key | FPWMCUPFBRFMLH-XGAOUMNUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Keto acids and derivatives |
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| Sub Class | Gamma-keto acids and derivatives |
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| Direct Parent | Gamma-keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Gamma-keto acid
- Dicarboxylic acid or derivatives
- Alpha-keto acid
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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