Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:06:58 UTC |
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Updated at | 2022-09-10 03:06:58 UTC |
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NP-MRD ID | NP0294528 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol |
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Description | 5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol 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. 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol is found in Linckia laevigata. 5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(OC2CCC3(C)C4CCC5(C)C(C(C)CCC(CCO)C(C)C)C(O)C(O)C5C4(O)CC(O)C3=C2)OCC(O)C1O InChI=1S/C35H60O10/c1-18(2)20(11-14-36)8-7-19(3)26-28(40)29(41)31-34(26,5)13-10-25-33(4)12-9-21(15-22(33)23(37)16-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h15,18-21,23-32,36-42H,7-14,16-17H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C35H60O10 |
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Average Mass | 640.8550 Da |
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Monoisotopic Mass | 640.41865 Da |
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IUPAC Name | 5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol |
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Traditional Name | 5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(7-hydroxy-5-isopropylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol |
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CAS Registry Number | Not Available |
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SMILES | COC1C(OC2CCC3(C)C4CCC5(C)C(C(C)CCC(CCO)C(C)C)C(O)C(O)C5C4(O)CC(O)C3=C2)OCC(O)C1O |
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InChI Identifier | InChI=1S/C35H60O10/c1-18(2)20(11-14-36)8-7-19(3)26-28(40)29(41)31-34(26,5)13-10-25-33(4)12-9-21(15-22(33)23(37)16-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h15,18-21,23-32,36-42H,7-14,16-17H2,1-6H3 |
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InChI Key | QOKBAJALVODYQB-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, 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 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
- Steroidal glycoside
- 6-hydroxysteroid
- 16-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Fatty acyl
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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