| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-03-17 23:27:03 UTC |
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| Update date | 2019-11-26 03:20:44 UTC |
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| Primary ID | FDB021693 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 9,10,11-Trihydroxyumbelliprenin |
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| Description | 9,10,11-trihydroxyumbelliprenin is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. 9,10,11-trihydroxyumbelliprenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 9,10,11-trihydroxyumbelliprenin can be found in anise, which makes 9,10,11-trihydroxyumbelliprenin a potential biomarker for the consumption of this food product. |
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| CAS Number | 146099-78-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C24H32O6 |
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| IUPAC name | 7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one |
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| InChI Identifier | InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7- |
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| InChI Key | PWGFIVDGCMQGCD-CCMQFXHASA-N |
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| Isomeric SMILES | C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1 |
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| Average Molecular Weight | 416.5073 |
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| Monoisotopic Molecular Weight | 416.219888756 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- Coumarin
- Benzopyran
- 1-benzopyran
- Fatty alcohol
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Fatty acyl
- Pyran
- Tertiary alcohol
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-014j-3259600000-b14ad1d4053263a2b265 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000j-7494000000-d3c4ce896144e930acda | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0c09-9510000000-61f3d7b9ad4464b06df6 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1403900000-772d642e55fdc2710618 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0913100000-64d9c386c6e2604caad9 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2900000000-28073b5128d7f27837d5 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03ea-1639200000-1b378ca449e3b704aaf5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-1943000000-1a957f2ef56e76c6aa1c | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0229-1920000000-06e5ab79477e2c7db0b1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0119100000-eb4cab0ff1b31ca55629 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-1619000000-d1914fe13407154a1c6d | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0900000000-88413afa41aaddbdce25 | 2021-10-21 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | CMC11-N:NQW75-Y |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | UMBELLIPRENINE |
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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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