Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 13:55:39 UTC |
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Updated at | 2022-09-10 13:55:39 UTC |
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NP-MRD ID | NP0301142 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,3bs,5as,7s,9s,9as,9bs,11ar)-5a,7,9-trihydroxy-9a,11a-dimethyl-1-[(2s,3e)-6-methyl-5-methylidenehept-3-en-2-yl]-dodecahydro-1h-cyclopenta[a]phenanthren-5-one |
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Description | (1S,2S,3S,5S,7S,10S,11S,14R,15R)-3,5,7-trihydroxy-2,15-dimethyl-14-[(2S,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,3as,3bs,5as,7s,9s,9as,9bs,11ar)-5a,7,9-trihydroxy-9a,11a-dimethyl-1-[(2s,3e)-6-methyl-5-methylidenehept-3-en-2-yl]-dodecahydro-1h-cyclopenta[a]phenanthren-5-one is found in Sinularia gibberosa. Based on a literature review very few articles have been published on (1S,2S,3S,5S,7S,10S,11S,14R,15R)-3,5,7-trihydroxy-2,15-dimethyl-14-[(2S,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-one. |
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Structure | CC(C)C(=C)\C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h7-8,16,18-24,29-30,32H,3,9-15H2,1-2,4-6H3/b8-7+/t18-,19-,20-,21+,22-,23-,24-,26+,27-,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H44O4 |
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Average Mass | 444.6560 Da |
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Monoisotopic Mass | 444.32396 Da |
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IUPAC Name | (1S,2S,3S,5S,7S,10S,11S,14R,15R)-3,5,7-trihydroxy-2,15-dimethyl-14-[(2S,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one |
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Traditional Name | (1S,2S,3S,5S,7S,10S,11S,14R,15R)-3,5,7-trihydroxy-2,15-dimethyl-14-[(2S,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)\C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C |
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InChI Identifier | InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h7-8,16,18-24,29-30,32H,3,9-15H2,1-2,4-6H3/b8-7+/t18-,19-,20-,21+,22-,23-,24-,26+,27-,28+/m0/s1 |
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InChI Key | GGUKDEVDQIQJKX-HCKCPIRUSA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 1-hydroxysteroid
- 6-oxosteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- 5-hydroxysteroid
- 3-hydroxysteroid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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