Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 03:33:43 UTC |
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Updated at | 2022-04-29 03:33:44 UTC |
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NP-MRD ID | NP0082510 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Lamellarin B 20-sulfate |
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Description | Lamellarin B 20-sulfate belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Lamellarin B 20-sulfate is found in Didemnum chartaceum. Based on a literature review very few articles have been published on Lamellarin B 20-sulfate. |
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Structure | COC1=CC(=CC=C1O)C1=C2N(C=CC3=C(OC)C(OC)=C(OC)C=C23)C2=C1C1=CC(OC)=C(OS(O)(=O)=O)C=C1OC2=O InChI=1S/C30H25NO12S/c1-37-20-10-14(6-7-18(20)32)24-25-17-12-21(38-2)22(43-44(34,35)36)13-19(17)42-30(33)27(25)31-9-8-15-16(26(24)31)11-23(39-3)29(41-5)28(15)40-4/h6-13,32H,1-5H3,(H,34,35,36) |
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Synonyms | Value | Source |
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Lamellarin b 20-sulfuric acid | Generator | Lamellarin b 20-sulphate | Generator | Lamellarin b 20-sulphuric acid | Generator |
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Chemical Formula | C30H25NO12S |
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Average Mass | 623.5900 Da |
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Monoisotopic Mass | 623.10975 Da |
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IUPAC Name | [12-(4-hydroxy-3-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl]oxidanesulfonic acid |
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Traditional Name | [12-(4-hydroxy-3-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1=C2N(C=CC3=C(OC)C(OC)=C(OC)C=C23)C2=C1C1=CC(OC)=C(OS(O)(=O)=O)C=C1OC2=O |
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InChI Identifier | InChI=1S/C30H25NO12S/c1-37-20-10-14(6-7-18(20)32)24-25-17-12-21(38-2)22(43-44(34,35)36)13-19(17)42-30(33)27(25)31-9-8-15-16(26(24)31)11-23(39-3)29(41-5)28(15)40-4/h6-13,32H,1-5H3,(H,34,35,36) |
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InChI Key | GCSJMPWRIRXIJP-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Substituted pyrroles |
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Direct Parent | Phenylpyrroles |
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Alternative Parents | |
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Substituents | - 3-phenylpyrrole
- Coumarin
- Methoxyphenol
- Isoquinoline
- Arylsulfate
- Benzopyran
- 1-benzopyran
- Indolizine
- Pyrrolopyridine
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyridine
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Lactone
- Azacycle
- Ether
- Oxacycle
- Organic nitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- 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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