| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:51 UTC |
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| Update date | 2019-11-26 03:01:54 UTC |
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| Primary ID | FDB007943 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Lactupicrin methyl ester |
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| Description | methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C25H28O8 |
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| IUPAC name | methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate |
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| InChI Identifier | InChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3 |
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| InChI Key | LYTHENPWSABMLO-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)C(=C)C1C(O)C2C(CO)=CC(=O)C2=C(C)CC1(C)OC(=O)CC1=CC=C(O)C=C1 |
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| Average Molecular Weight | 456.491 |
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| Monoisotopic Molecular Weight | 456.178417862 |
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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
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Primary alcohol
- Organic oxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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, Negative | splash10-0a4i-0102900000-ba05a78daed37d4f5709 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-1526900000-dfa837cea6ba3d6a5ffc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ka9-9750000000-598e31d0268001b69096 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-0900000000-9146d607085978f73ef8 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05n0-0319000000-737fa03c81276d94245b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052u-2569000000-b0f60fbd9486f3ab8e92 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0202900000-ac6f77dc34442692a3ae | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-2937700000-363afe715eca29253323 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0btj-4963000000-4cea5e7b00c0cdccd69d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-0193100000-30b78169503ba02e0ad1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0859300000-4c92b5f31c451152504f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5793100000-9fb1448280d9aa7e6e76 | 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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | LACTUPICRIN-METHYL-ESTER |
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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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