Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:59:51 UTC |
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Updated at | 2022-09-12 03:59:51 UTC |
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NP-MRD ID | NP0324125 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3,4,5,9-pentahydroxy-2-methyl-3h,4h-benzo[b]fluorene-1,10-dione |
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Description | 2,3,4,5,9-Pentahydroxy-2-methyl-1H,2H,3H,4H,10H-benzo[b]fluorene-1,10-dione belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 2,3,4,5,9-pentahydroxy-2-methyl-3h,4h-benzo[b]fluorene-1,10-dione is found in Streptomyces diastatochromogenes. 2,3,4,5,9-Pentahydroxy-2-methyl-1H,2H,3H,4H,10H-benzo[b]fluorene-1,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(O)C(O)C(O)C2=C(C=C3C2=C(O)C2=CC=CC(O)=C2C3=O)C1=O InChI=1S/C18H14O7/c1-18(25)16(23)8-5-7-11(12(8)15(22)17(18)24)13(20)6-3-2-4-9(19)10(6)14(7)21/h2-5,15,17,19-20,22,24-25H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H14O7 |
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Average Mass | 342.3030 Da |
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Monoisotopic Mass | 342.07395 Da |
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IUPAC Name | 2,3,4,5,9-pentahydroxy-2-methyl-1H,2H,3H,4H,10H-benzo[b]fluorene-1,10-dione |
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Traditional Name | 2,3,4,5,9-pentahydroxy-2-methyl-3H,4H-benzo[b]fluorene-1,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1(O)C(O)C(O)C2=C(C=C3C2=C(O)C2=CC=CC(O)=C2C3=O)C1=O |
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InChI Identifier | InChI=1S/C18H14O7/c1-18(25)16(23)8-5-7-11(12(8)15(22)17(18)24)13(20)6-3-2-4-9(19)10(6)14(7)21/h2-5,15,17,19-20,22,24-25H,1H3 |
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InChI Key | JOJJCZMRFVZHPT-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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthols and derivatives |
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Direct Parent | Naphthols and derivatives |
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Alternative Parents | |
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Substituents | - 1-naphthol
- Indene
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Acyloin
- Cyclitol or derivatives
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Enol
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Alcohol
- 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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