Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 02:56:17 UTC |
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Updated at | 2022-09-07 02:56:17 UTC |
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NP-MRD ID | NP0242589 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,5ar,6s,7s,9as,11r,11ar)-11-(acetyloxy)-7-hydroxy-6,9a,11a-trimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-1h,2h,3h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid |
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Description | 4-Methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-oic acid 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,5ar,6s,7s,9as,11r,11ar)-11-(acetyloxy)-7-hydroxy-6,9a,11a-trimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-1h,2h,3h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid is found in Gloeophyllum odoratum. Based on a literature review very few articles have been published on 4-methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-oic acid. |
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Structure | CC(C)C(=C)CCC(C)[C@H]1CC[C@H]2C3=C(C[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O InChI=1S/C32H50O5/c1-18(2)19(3)9-10-20(4)23-12-13-24-22-11-14-26-30(6,16-15-27(34)32(26,8)29(35)36)25(22)17-28(31(23,24)7)37-21(5)33/h18,20,23-24,26-28,34H,3,9-17H2,1-2,4-8H3,(H,35,36)/t20?,23-,24+,26-,27+,28-,30-,31-,32+/m1/s1 |
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Synonyms | Value | Source |
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4-Methyl-24-methylene-5a-cholest-8(9)-en-12b-acetoxy-3b-ol-29-Oate | Generator | 4-Methyl-24-methylene-5a-cholest-8(9)-en-12b-acetoxy-3b-ol-29-Oic acid | Generator | 4-Methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-Oate | Generator | 4-Methyl-24-methylene-5α-cholest-8(9)-en-12β-acetoxy-3β-ol-29-Oate | Generator | 4-Methyl-24-methylene-5α-cholest-8(9)-en-12β-acetoxy-3β-ol-29-Oic acid | Generator |
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Chemical Formula | C32H50O5 |
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Average Mass | 514.7470 Da |
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Monoisotopic Mass | 514.36582 Da |
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IUPAC Name | (2S,5S,6S,7R,11S,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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Traditional Name | (2S,5S,6S,7R,11S,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CCC(C)[C@H]1CC[C@H]2C3=C(C[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O |
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InChI Identifier | InChI=1S/C32H50O5/c1-18(2)19(3)9-10-20(4)23-12-13-24-22-11-14-26-30(6,16-15-27(34)32(26,8)29(35)36)25(22)17-28(31(23,24)7)37-21(5)33/h18,20,23-24,26-28,34H,3,9-17H2,1-2,4-8H3,(H,35,36)/t20?,23-,24+,26-,27+,28-,30-,31-,32+/m1/s1 |
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InChI Key | QFMUTNVATFFBJY-HPCGQXGASA-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 | - Triterpenoid
- Ergosterol-skeleton
- Steroid ester
- 4-carboxy steroid
- Steroid acid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 15-hydroxysteroid
- 3-hydroxysteroid
- Beta-hydroxy acid
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- 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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