| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 05:39:31 UTC |
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| Updated at | 2022-09-05 05:39:31 UTC |
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| NP-MRD ID | NP0208597 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6b-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclohexa[a]fluorene-11b-carbaldehyde |
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| Description | 6B-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclohexa[a]fluorene-11b-carbaldehyde belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6b-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclohexa[a]fluorene-11b-carbaldehyde is found in Thevetia peruviana. 6B-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclohexa[a]fluorene-11b-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1C(O)C(OC2CCC3(C=O)C4CC5C(=C)C(CCC5(O)C4CCC3C2)C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H62O19/c1-17-22(19-10-28(45)55-14-19)7-9-42(53)23-5-4-20-11-21(6-8-41(20,16-44)25(23)12-24(17)42)58-40-35(52)37(54-3)36(18(2)57-40)61-39-34(51)32(49)30(47)27(60-39)15-56-38-33(50)31(48)29(46)26(13-43)59-38/h10,16,18,20-27,29-40,43,46-53H,1,4-9,11-15H2,2-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C42H62O19 |
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| Average Mass | 870.9390 Da |
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| Monoisotopic Mass | 870.38853 Da |
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| IUPAC Name | 6b-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclohexa[a]fluorene-11b-carbaldehyde |
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| Traditional Name | 6b-hydroxy-3-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-methylidene-9-(5-oxo-2H-furan-3-yl)-tetradecahydrocyclohexa[a]fluorene-11b-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | COC1C(O)C(OC2CCC3(C=O)C4CC5C(=C)C(CCC5(O)C4CCC3C2)C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C42H62O19/c1-17-22(19-10-28(45)55-14-19)7-9-42(53)23-5-4-20-11-21(6-8-41(20,16-44)25(23)12-24(17)42)58-40-35(52)37(54-3)36(18(2)57-40)61-39-34(51)32(49)30(47)27(60-39)15-56-38-33(50)31(48)29(46)26(13-43)59-38/h10,16,18,20-27,29-40,43,46-53H,1,4-9,11-15H2,2-3H3 |
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| InChI Key | LDVQMPPVWWYEOB-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Oligosaccharides |
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| Alternative Parents | |
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| Substituents | - Oligosaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Oxacycle
- Dialkyl ether
- Acetal
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aldehyde
- Primary 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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| 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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