Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:08:36 UTC |
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Updated at | 2022-09-09 22:08:36 UTC |
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NP-MRD ID | NP0291155 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3as,5ar,7r,8s,9ar,9br,11ar)-1-[(2s,5s)-2,6-dihydroxy-5-[(1s)-1-hydroxyethyl]-6-methylheptan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one |
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Description | (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2S,5S)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2S,5S)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one. |
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Structure | C[C@H](O)[C@H](CC[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O InChI=1S/C29H48O7/c1-16(30)17(25(2,3)34)8-11-28(6,35)24-9-12-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,4)18(19)7-10-27(24,29)5/h13,16-18,20,22-24,30,32-36H,7-12,14-15H2,1-6H3/t16-,17-,18-,20-,22+,23-,24-,26+,27+,28-,29+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H48O7 |
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Average Mass | 508.6960 Da |
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Monoisotopic Mass | 508.34000 Da |
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IUPAC Name | (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2S,5S)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one |
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Traditional Name | (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2S,5S)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)[C@H](CC[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O |
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InChI Identifier | InChI=1S/C29H48O7/c1-16(30)17(25(2,3)34)8-11-28(6,35)24-9-12-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,4)18(19)7-10-27(24,29)5/h13,16-18,20,22-24,30,32-36H,7-12,14-15H2,1-6H3/t16-,17-,18-,20-,22+,23-,24-,26+,27+,28-,29+/m0/s1 |
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InChI Key | IUHZXHYYRUEMNW-KATCIXFPSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- Ecdysteroid
- 25-hydroxysteroid
- 20-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 2-hydroxysteroid
- 6-oxosteroid
- 3-beta-hydroxysteroid
- 14-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Delta-7-steroid
- Fatty alcohol
- Cyclohexenone
- Fatty acyl
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- 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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