Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:16 UTC |
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Update date | 2019-11-26 03:19:29 UTC |
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Primary ID | FDB020804 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate |
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Description | 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate. |
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CAS Number | 147742-09-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H32O5 |
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IUPAC name | 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate |
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InChI Identifier | InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3 |
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InChI Key | VUQPPZBQPRNJCH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1CC(OC(=O)C=C(C)C)C(=C)C2CC(=O)C(C(C)OC(C)=O)C12 |
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Average Molecular Weight | 376.4865 |
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Monoisotopic Molecular Weight | 376.224974134 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Oplopane sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001l-9162000000-76992d54600476f6de27 | Spectrum | Predicted GC-MS | 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate, 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 | splash10-004r-5039000000-73e8c4f6e4d2059af7bd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-9021000000-ca7d440927b5e3e331a6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9020000000-badaff54cccaa5a628f7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-005c-3029000000-39ac29d1a5f70ddfcecf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053u-9077000000-3cf28918674fdbd7059b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5a-8090000000-12fb18f318bb65d3b040 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00n0-0290000000-d0568b1c3c63b4ceddde | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00n0-0191000000-cb8d9e0e90869500bc7a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053i-4792000000-8663aedf8896dcd22669 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-9026000000-ca18c39e57ed7f8f25ef | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a5a-9000000000-df2dbe9dfb59e54db2e4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9111000000-6fcbf45482cc8701ee7b | 2021-09-24 | 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 | HMDB40956 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJW41-W:NBK80-N |
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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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