| 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 | FDB007947 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Sonchuside C |
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| Description | Sonchuside c belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Sonchuside c is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sonchuside c can be found in chicory, which makes sonchuside c a potential biomarker for the consumption of this food product. |
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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 | C21H32O8 |
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| IUPAC name | 3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one |
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| InChI Identifier | InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3 |
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| InChI Key | FTCASOKOHIRYPL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O |
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| Average Molecular Weight | 412.474 |
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| Monoisotopic Molecular Weight | 412.209718 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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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 | Eudesmanolides, secoeudesmanolides, and derivatives |
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| Alternative Parents | |
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| Substituents | - Eudesmanolide
- Terpene glycoside
- Sesquiterpenoid
- Naphthofuran
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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| 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 | splash10-0w30-0193300000-c1a00db33698a1a789dc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fc0-0960000000-7857b834fc9f4f2cd33a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0059-2950000000-710143845ef5e64d44a0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-1295700000-b20300bce5b17c2c5554 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1291000000-4acaf36011e62fb5f9b8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-3190000000-b2d808f694fb92a0d2a2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0163900000-d610fc96fc336277e3ee | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-2794100000-a6e45322d418e29ee07a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-3972000000-857c47e1a1e0b7018598 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0002900000-bf90eb000ee354eb3e69 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-8289800000-9b5c9d0eb86a1f0ce4fa | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9132000000-7b7864338ed86ec8b8c1 | 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 | KVB99-J:KRW25-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | SONCHUSIDE-C |
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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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