Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:17 UTC |
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Update date | 2019-11-26 03:19:32 UTC |
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Primary ID | FDB020836 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Valdiate |
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Description | Valdiate, also known as valdiic acid, belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review a small amount of articles have been published on Valdiate. |
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CAS Number | 162232-32-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H26O5 |
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IUPAC name | 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 |
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InChI Key | XXZPXRQPWFAXCK-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 |
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Average Molecular Weight | 310.3853 |
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Monoisotopic Molecular Weight | 310.178023942 |
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Classification |
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Description | Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - Iridoid-skeleton
- Bicyclic monoterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | Valdiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0536-9240000000-f73f405fc0d22da919c7 | Spectrum | Predicted GC-MS | Valdiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Valdiate, 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, Negative | splash10-001i-9012000000-520939f754873235947b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9340000000-860642766ca79e85f7f5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5c-9210000000-81c57fe4e3903a523a03 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-4964000000-b01377531852af9cf8a8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fai-9520000000-abcd57bc505dd767cdf3 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9100000000-4fb9f142b848d96286ec | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ly9-9284000000-e5430beaeee17a685d11 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052u-9320000000-d1e69da3a9ef33f1618b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4m-9400000000-08fa165e8ac7512421ff | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-0910000000-8eff5d20243d17a183e7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052p-7930000000-e816427ed64bf2b6522d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-7920000000-69dd98c7d3c48db633ea | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB40980 |
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CRC / DFC (Dictionary of Food Compounds) ID | KXP60-X:NBX44-S |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | |
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