Record Information |
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Version | 1.0 |
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Created at | 2023-12-01 00:02:31 UTC |
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Updated at | 2024-05-05 00:33:23 UTC |
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NP-MRD ID | NP0332180 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Neopetrotaurine A |
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Description | Not Available |
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Structure | COC1=C(O)C2=C(C=C[N+](C)=C2)C(OS(=O)(=O)CCNC2=C3C(=O)C(C)=C(OC)C(=O)C3=CN(C)C2=O)=C1C InChI=1S/C26H27N3O9S/c1-13-20(30)18-17(22(32)24(13)36-5)12-29(4)26(33)19(18)27-8-10-39(34,35)38-23-14(2)25(37-6)21(31)16-11-28(3)9-7-15(16)23/h7,9,11-12H,8,10H2,1-6H3,(H,27,30)/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C26H28N3O9S |
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Average Mass | 558.5800 Da |
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Monoisotopic Mass | 558.15408 Da |
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IUPAC Name | 8-hydroxy-7-methoxy-5-({2-[(7-methoxy-2,6-dimethyl-3,5,8-trioxo-2,3,5,8-tetrahydroisoquinolin-4-yl)amino]ethanesulfonyl}oxy)-2,6-dimethylisoquinolin-2-ium |
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Traditional Name | 8-hydroxy-7-methoxy-5-({2-[(7-methoxy-2,6-dimethyl-3,5,8-trioxoisoquinolin-4-yl)amino]ethanesulfonyl}oxy)-2,6-dimethylisoquinolin-2-ium |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C(C=C[N+](C)=C2)C(OS(=O)(=O)CCNC2=C3C(=O)C(C)=C(OC)C(=O)C3=CN(C)C2=O)=C1C |
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InChI Identifier | InChI=1S/C26H27N3O9S/c1-13-20(30)18-17(22(32)24(13)36-5)12-29(4)26(33)19(18)27-8-10-39(34,35)38-23-14(2)25(37-6)21(31)16-11-28(3)9-7-15(16)23/h7,9,11-12H,8,10H2,1-6H3,(H,27,30)/p+1 |
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InChI Key | SYOBWZRHAYMCEN-UHFFFAOYSA-O |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HMBC NMR | [1H, 15N] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | FAILED_TO_DETECT NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.314502325 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.964674288 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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sp. | | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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General References | - Wang D, Jiang W, Churiwal M, Jia K, Senadeera SPD, Bokesch HR, Woldemichael GM, Kim Y, Hawley RG, Wei JS, Khan J, O'Keefe BR, Beutler JA, Gustafson KR: Neopetrotaurines A-C, Isoquinoline Alkaloids with an Unprecedented Taurine Bridge from the Sponge Neopetrosia sp. J Nat Prod. 2024 Feb 23;87(2):332-339. doi: 10.1021/acs.jnatprod.3c01041. Epub 2024 Jan 31. [PubMed:38294825 ]
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