| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:58 UTC |
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| Update date | 2019-11-26 03:11:58 UTC |
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| Primary ID | FDB015636 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide |
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| Description | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide. |
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| CAS Number | 62107-03-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H28O4 |
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| IUPAC name | 4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one |
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| InChI Identifier | InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3 |
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| InChI Key | OSYJLXUUZYSFTC-UHFFFAOYSA-N |
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| Isomeric SMILES | CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2 |
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| Average Molecular Weight | 332.4339 |
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| Monoisotopic Molecular Weight | 332.198759384 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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| Direct Parent | Diterpene lactones |
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| Alternative Parents | |
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| Substituents | - Diterpene lactone
- Diterpenoid
- Kaurane diterpenoid
- Naphthofuran
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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: Source: Biological location: |
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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 | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-2934000000-f4cff02475c203189ccc | Spectrum | | Predicted GC-MS | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08or-5249800000-d7eb7b1439a66e2bd3c5 | Spectrum | | Predicted GC-MS | ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide, 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 | splash10-0159-0029000000-cf5023ef6553d1201553 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0489000000-b084f806245c57bdd8f0 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00sm-4590000000-c3b2a068ef4613d9e0af | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0029000000-ed38ad5bc5a6e67b4c60 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0069000000-54a61cef6a19cf291ccc | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-0190000000-0a255ac18bcc41d7d586 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-e2fa0bbe5e36e88183dd | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0029000000-287323327df75f58552f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-1958000000-164e0b56e92f6f3f9c80 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-bd69facddc36af19b908 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-bd69facddc36af19b908 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0009000000-af900f02de23ae63cbd4 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4264507 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C09081 |
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| Pubchem Compound ID | 5088389 |
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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 | HMDB36700 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KFJ85-I:KFJ87-K |
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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 | C00003421 |
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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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