| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 00:02:50 UTC |
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| Updated at | 2022-09-05 00:02:50 UTC |
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| NP-MRD ID | NP0204383 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
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| Description | [3,4,5-Trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. [3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Crepidiastrum lanceolatum. [3,4,5-Trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COC1OC(COC(=O)CC3=CC=C(O)C=C3)C(O)C(O)C1O)=CC2=O InChI=1S/C29H32O11/c1-13-3-8-18-14(2)28(36)40-27(18)23-16(10-19(31)22(13)23)11-38-29-26(35)25(34)24(33)20(39-29)12-37-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,18,20,23-27,29-30,33-35H,2-3,8-9,11-12H2,1H3 |
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| Synonyms | | Value | Source |
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| [3,4,5-Trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetic acid | Generator |
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| Chemical Formula | C29H32O11 |
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| Average Mass | 556.5640 Da |
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| Monoisotopic Mass | 556.19446 Da |
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| IUPAC Name | [3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
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| Traditional Name | [3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COC1OC(COC(=O)CC3=CC=C(O)C=C3)C(O)C(O)C1O)=CC2=O |
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| InChI Identifier | InChI=1S/C29H32O11/c1-13-3-8-18-14(2)28(36)40-27(18)23-16(10-19(31)22(13)23)11-38-29-26(35)25(34)24(33)20(39-29)12-37-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,18,20,23-27,29-30,33-35H,2-3,8-9,11-12H2,1H3 |
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| InChI Key | UCMHARQJSJFNCT-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - O-glycosyl compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Monosaccharide
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aldehyde
- 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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