Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 16:00:21 UTC |
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Updated at | 2022-09-04 16:00:21 UTC |
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NP-MRD ID | NP0197696 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-9a-(hydroxymethyl)-11a-methyl-1-[(2r)-6-methylheptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate |
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Description | (3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-3-yl acetate belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (3r,4s,5s,6s)-6-{[(1r,3as,3bs,7s,9as,9bs,11ar)-9a-(hydroxymethyl)-11a-methyl-1-[(2r)-6-methylheptan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate is found in Junceella juncea. Based on a literature review very few articles have been published on (3R,4S,5S,6S)-4,5-dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-3-yl acetate. |
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Structure | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1 |
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Synonyms | Value | Source |
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(3R,4S,5S,6S)-4,5-Dihydroxy-6-{[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-3-yl acetic acid | Generator |
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Chemical Formula | C34H56O7 |
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Average Mass | 576.8150 Da |
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Monoisotopic Mass | 576.40260 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1 |
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InChI Key | VECOUZYKNOVLDX-BRWLXSOXSA-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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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 | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol
- Steroidal glycoside
- 19-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Organic oxide
- 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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