| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:03:10 UTC |
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| Update Date | 2020-05-11 20:27:55 UTC |
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| BMDB ID | BMDB0096220 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | rac-5,6-Epoxy-retinoyl-beta-D-glucuronide |
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| Description | rac-5,6-Epoxy-retinoyl-beta-D-glucuronide belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. rac-5,6-Epoxy-retinoyl-beta-D-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| rac-5,6-Epoxy-retinoyl-b-D-glucuronide | Generator | | rac-5,6-Epoxy-retinoyl-β-D-glucuronide | Generator |
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| Chemical Formula | C26H36O9 |
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| Average Molecular Weight | 492.5586 |
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| Monoisotopic Molecular Weight | 492.23593275 |
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| IUPAC Name | (2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(\C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1 |
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| InChI Key | BZPOQLONXBJGAZ-XSHYMXFSSA-N |
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| Chemical Taxonomy |
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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
- Retinoid ester
- Diterpenoid
- Retinoid skeleton
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Beta-hydroxy acid
- Fatty acid ester
- Oxepane
- Dicarboxylic acid or derivatives
- Fatty acyl
- Hydroxy acid
- Monosaccharide
- Oxane
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Acetal
- Dialkyl ether
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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