| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:01 UTC |
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| Update date | 2020-02-24 19:10:53 UTC |
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| Primary ID | FDB008325 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Daucic acid |
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| Description | Daucic acid, also known as daucate, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Daucic acid has been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), sunflowers (Helianthus annuus), breakfast cereal, wild carrots (Daucus carota), and root vegetables. This could make daucic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Daucic acid. |
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| CAS Number | 34098-52-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C7H8O7 |
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| IUPAC name | 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
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| InChI Identifier | InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13) |
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| InChI Key | KUKCUROTFRBUNU-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1C=C(OC(C1O)C(O)=O)C(O)=O |
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| Average Molecular Weight | 204.1342 |
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| Monoisotopic Molecular Weight | 204.02700261 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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| Direct Parent | Beta hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Pyran
- Dicarboxylic acid or derivatives
- 1,2-diol
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Daucic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-c107aeb7f5fd5fa69be9 | Spectrum | | Predicted GC-MS | Daucic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-016r-6942700000-e3779dfa15819f949fce | Spectrum | | Predicted GC-MS | Daucic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-0950000000-71af3f39a1f7a16297c5 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4u-1910000000-bf7f796da3b777b90dab | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-9400000000-6dfd3d6b33643582b672 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-0890000000-b2fa9933f00bfa674b7d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-6910000000-608252c11ebb6fcca020 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xu-9600000000-0f6a1c12bc47c55986b0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-0940000000-c4d8344316f2d0a5f49d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-3900000000-0703d2681c2fa32a4d0a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-52f45b652b3363968614 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000f-0900000000-851eb6b2474eb0b654a0 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05to-6910000000-75879a93910098cfe33a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9100000000-c411da0ba2fd216bac87 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4475394 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 5316316 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB31665 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DGJ62-H:DGJ62-H |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | DAUCIC-ACID |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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