| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 00:02:34 UTC |
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| Updated at | 2022-09-07 00:02:34 UTC |
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| NP-MRD ID | NP0240264 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol |
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| Description | 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol is found in Vitis vinifera. 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C=C InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H36O10 |
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| Average Mass | 448.5090 Da |
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| Monoisotopic Mass | 448.23085 Da |
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| IUPAC Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol |
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| Traditional Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C=C |
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| InChI Identifier | InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3 |
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| InChI Key | NOLFJMLEEXBWCV-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl glycosides |
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| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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| Alternative Parents | |
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| Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Monocyclic monoterpenoid
- Monoterpenoid
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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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