| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:15 UTC |
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| Update date | 2017-01-19 02:36:21 UTC |
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| FoodComEx ID | PC000369 |
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| FoodDB Record | FDB008306 |
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| Chemical Information |
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| Name | (Z)-Aconitic acid |
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| Description | Present in apple fruits, maple syrup and passion fruit juice
Aconitic acid is an organic acid. The two isomers are cis-aconitic acid and trans-aconitic acid. The conjugate base of cis-aconitic acid, cis-aconitate is an intermediate in the isomerisation of citrate to isocitrate in the citric acid cycle. It is acted upon by aconitase. (Z)-Aconitic acid is found in many foods, some of which are swiss chard, other cereal product, pepper (spice), and pepper (c. pubescens). |
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| CAS Number | 585-84-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (1Z)-1-Propene-1,2,3-tricarboxylate | biospider | | (1Z)-1-Propene-1,2,3-tricarboxylic acid | biospider | | (Z)-1-Propene-1,2,3-tricarboxylate | biospider | | (Z)-1-Propene-1,2,3-tricarboxylic acid | biospider | | (Z)-Aconitate | biospider | | (Z)-Aconitic acid | biospider | | 1-cis-2,3-Propenetricarboxylate | biospider | | 1-cis-2,3-Propenetricarboxylic acid | biospider | | 1-Propene-1,2,3-tricarboxylate | HMDB | | 1-Propene-1,2,3-tricarboxylic acid | HMDB | | cis-1-Propene-1,2,3-tricarboxylate | biospider | | cis-1-Propene-1,2,3-tricarboxylic acid | biospider | | cis-Aconate | biospider | | cis-Aconic acid | biospider | | cis-Aconitate | biospider | | cis-Aconitic acid | biospider | | cis-Oxaloacetate | HMDB | | cis-Oxaloacetic acid | HMDB |
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| Chemical Formula | C6H6O6 |
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| IUPAC name | (1Z)-prop-1-ene-1,2,3-tricarboxylic acid |
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| InChI Identifier | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- |
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| InChI Key | GTZCVFVGUGFEME-IWQZZHSRSA-N |
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| Isomeric SMILES | OC(=O)C\C(=C\C(O)=O)C(O)=O |
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| Average Molecular Weight | 174.1082 |
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| Monoisotopic Molecular Weight | 174.016437924 |
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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
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | 400 mg/mL at 25 oC | BEILSTEIN |
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| Melting Point | Mp 125° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 2 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | 7664AF |
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| MetaSci | HMDB0000072 |
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| Sigma-Aldrich | HMDB0000072 |
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| Toronto Research Chemicals | A189890 |
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