| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:06:47 UTC |
|---|
| Update date | 2019-11-26 03:00:42 UTC |
|---|
| Primary ID | FDB005674 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 1,2-Anhydrido-4,5-dihydroniveusin A |
|---|
| Description | 1,2-Anhydrido-4,5-dihydroniveusin A belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 1,2-Anhydrido-4,5-dihydroniveusin A is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| CAS Number | 302-72-7 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C20H24O7 |
|---|
| IUPAC name | (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate |
|---|
| InChI Identifier | InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8-/t14-,15-,16+,19?,20?/m1/s1 |
|---|
| InChI Key | ZXQIVEHVNKQIIU-SJVMCZOVSA-N |
|---|
| Isomeric SMILES | C\C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 |
|---|
| Average Molecular Weight | 376.4004 |
|---|
| Monoisotopic Molecular Weight | 376.152203122 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Fatty acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Dihydrofuran
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-2029000000-aff32399f7a6a4352f15 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a7i-8095000000-968b28bc3e0cec4b7815 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kai-9120000000-de729ec781b7641d7a9e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0019000000-670f208bd11e5f649822 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-3039000000-c1bde16de532613c84fa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aos-9440000000-86600ebdffe8aa83aa4a | 2016-08-03 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | 1,2-ANHYDRIDO-4,5-DIHYDO-NIVEUSIN-A |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
|---|
