| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:23:19 UTC |
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| Updated at | 2021-06-29 23:49:59 UTC |
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| NP-MRD ID | NP0025202 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | spongolactam A |
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| Provided By | JEOL Database |
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| Description | spongolactam A is found in Spongia sp. spongolactam A was first documented in 2007 (Mori, D., et al.). Based on a literature review very few articles have been published on (1R,2R,6S,7R,10R)-13-[2-(1H-imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-ene-6-carboxylic acid. |
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| Structure | [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C3=C(C([H])([H])N(C3=O)C([H])([H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H] InChI=1S/C25H35N3O3/c1-23-9-4-10-25(3,22(30)31)19(23)7-11-24(2)18(23)6-5-16-14-28(21(29)20(16)24)12-8-17-13-26-15-27-17/h13,15,18-19H,4-12,14H2,1-3H3,(H,26,27)(H,30,31)/t18-,19-,23-,24-,25+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,6S,7R,10R)-13-[2-(1H-Imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0,.0,]heptadec-11(15)-ene-6-carboxylate | Generator |
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| Chemical Formula | C25H35N3O3 |
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| Average Mass | 425.5730 Da |
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| Monoisotopic Mass | 425.26784 Da |
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| IUPAC Name | (1R,2R,6S,7R,10R)-13-[2-(1H-imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11(15)-ene-6-carboxylic acid |
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| Traditional Name | (1R,2R,6S,7R,10R)-13-[2-(3H-imidazol-4-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11(15)-ene-6-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C3=C(C([H])([H])N(C3=O)C([H])([H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C25H35N3O3/c1-23-9-4-10-25(3,22(30)31)19(23)7-11-24(2)18(23)6-5-16-14-28(21(29)20(16)24)12-8-17-13-26-15-27-17/h13,15,18-19H,4-12,14H2,1-3H3,(H,26,27)(H,30,31)/t18-,19-,23-,24-,25+/m1/s1 |
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| InChI Key | PMVWGQVWJXGXMI-IKUZIKMWSA-N |
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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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| 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 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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| Spongia sp. | JEOL database | - Mori, D., et al, J. Org. Chem. 72, 7190 (2007)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 4-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C4-atom of the steroid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroid acids |
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| Direct Parent | 4-carboxy steroids |
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| Alternative Parents | |
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| Substituents | - 4-carboxy steroid
- 16-azasteroid
- Azasteroid
- Isoindolone
- Isoindole or derivatives
- Azole
- Heteroaromatic compound
- Imidazole
- Tertiary carboxylic acid amide
- Pyrroline
- Carboxamide group
- Lactam
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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