| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:24 UTC |
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| Update date | 2019-11-26 03:15:27 UTC |
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| Primary ID | FDB017932 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside |
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| Description | ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 132242-50-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C26H40O11 |
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| IUPAC name | (1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde |
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| InChI Identifier | InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24-,25+,26+/m1/s1 |
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| InChI Key | RNCYPVVUMUQCQI-QHGMSFHASA-N |
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| Isomeric SMILES | [H][C@]1(CC[C@@H]2C[C@]1(C[C@]2(O)CO)C=O)[C@]1(C)CCC[C@]2(C)[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC2=O |
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| Average Molecular Weight | 528.5892 |
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| Monoisotopic Molecular Weight | 528.257062122 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 glycosides |
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| Direct Parent | Diterpene glycosides |
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| Alternative Parents | |
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| Substituents | - Diterpene glycoside
- Diterpene lactone
- Diterpenoid
- Kaurane diterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Isobenzofuran
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tertiary alcohol
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Polyol
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Aldehyde
- 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 | 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 | 14780961 |
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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 | HMDB38546 |
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| CRC / DFC (Dictionary of Food Compounds) ID | OTQ92-D:LBW25-M |
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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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