Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 05:51:45 UTC |
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Updated at | 2022-09-03 05:51:45 UTC |
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NP-MRD ID | NP0169839 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid |
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Description | (2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid is found in Streptomyces spectabilis. Based on a literature review very few articles have been published on (2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid. |
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Structure | CO\C(=C/C(O)=O)[C@@H]1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)C[C@]1(C)O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@@H](\C(OC)=C\C(O)=O)[C@@](C)(O)CC3=O InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)/b23-11-,24-12-/t31-,32-,37-,38-/m0/s1 |
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Synonyms | Value | Source |
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(2Z)-3-[(5R,5'r,6S,6's)-5'-[(1Z)-2-Carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoate | Generator |
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Chemical Formula | C38H34O14 |
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Average Mass | 714.6760 Da |
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Monoisotopic Mass | 714.19486 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CO\C(=C/C(O)=O)[C@@H]1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)C[C@]1(C)O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@@H](\C(OC)=C\C(O)=O)[C@@](C)(O)CC3=O |
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InChI Identifier | InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)/b23-11-,24-12-/t31-,32-,37-,38-/m0/s1 |
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InChI Key | ORXVKHNPIHZPEJ-IPIOCVQCSA-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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Not Available |
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Direct Parent | Anthracenes |
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Alternative Parents | |
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Substituents | - Anthracene
- 1-naphthol
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Vinylogous ester
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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