| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 19:27:55 UTC |
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| Updated at | 2022-09-11 19:27:55 UTC |
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| NP-MRD ID | NP0318773 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5'-(acetyloxy)-1,1',8,8'-tetrahydroxy-10a,10'a-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthen]-5-yl acetate |
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| Description | 5-(Acetyloxy)-1,1',8,8'-tetrahydroxy-10a,10'a-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-5'-yl acetate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 5'-(acetyloxy)-1,1',8,8'-tetrahydroxy-10a,10'a-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthen]-5-yl acetate is found in Garcinia dulcis. 5-(Acetyloxy)-1,1',8,8'-tetrahydroxy-10a,10'a-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-5'-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1CC(O)=C2C(=O)C3=C(O)C(=CC=C3OC2(CO)C1OC(C)=O)C1=CC=C(O)C2=C1OC1(CO)C(OC(C)=O)C(C)CC(O)=C1C2=O InChI=1S/C34H34O14/c1-13-9-21(41)26-29(44)24-22(47-33(26,11-35)31(13)45-15(3)37)8-6-17(27(24)42)18-5-7-19(39)23-28(43)25-20(40)10-14(2)32(46-16(4)38)34(25,12-36)48-30(18)23/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3 |
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| Synonyms | | Value | Source |
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| 5-(Acetyloxy)-1,1',8,8'-tetrahydroxy-10a,10'a-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10ah,10'ah-[2,4'-bixanthene]-5'-yl acetic acid | Generator |
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| Chemical Formula | C34H34O14 |
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| Average Mass | 666.6320 Da |
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| Monoisotopic Mass | 666.19486 Da |
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| IUPAC Name | 7-[4-(acetyloxy)-1,8-dihydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthen-5-yl]-1,8-dihydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthen-4-yl acetate |
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| Traditional Name | 7-[5-(acetyloxy)-1,8-dihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-1,8-dihydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CC(O)=C2C(=O)C3=C(O)C(=CC=C3OC2(CO)C1OC(C)=O)C1=CC=C(O)C2=C1OC1(CO)C(OC(C)=O)C(C)CC(O)=C1C2=O |
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| InChI Identifier | InChI=1S/C34H34O14/c1-13-9-21(41)26-29(44)24-22(47-33(26,11-35)31(13)45-15(3)37)8-6-17(27(24)42)18-5-7-19(39)23-28(43)25-20(40)10-14(2)32(46-16(4)38)34(25,12-36)48-30(18)23/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3 |
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| InChI Key | WBDLTTRWGWXHDD-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | Xanthones |
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| Alternative Parents | |
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| Substituents | - Xanthone
- Chromone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Ether
- Enol
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Primary alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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