Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 15:46:04 UTC |
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Updated at | 2022-09-03 15:46:04 UTC |
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NP-MRD ID | NP0177869 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[(3r,3ar,4r,5as,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
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Description | 3-[(3R,3aR,4R,5aS,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(3r,3ar,4r,5as,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is found in Alnus pendula. Based on a literature review very few articles have been published on 3-[(3R,3aR,4R,5aS,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid. |
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Structure | CC(C)C(=C)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)26(44-32-31(41)30(40)25(37)19-43-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39)/t23-,24+,25+,26+,27-,29-,30-,31+,32-,33-,34+,35+,36-/m0/s1 |
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Synonyms | Value | Source |
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3-[(3R,3AR,4R,5as,6S,7S,9ar,9BR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate | Generator |
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Chemical Formula | C36H60O8 |
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Average Mass | 620.8680 Da |
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Monoisotopic Mass | 620.42882 Da |
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IUPAC Name | 3-[(3R,3aR,4R,5aS,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid |
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Traditional Name | 3-[(3R,3aR,4R,5aS,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)26(44-32-31(41)30(40)25(37)19-43-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39)/t23-,24+,25+,26+,27-,29-,30-,31+,32-,33-,34+,35+,36-/m0/s1 |
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InChI Key | UQAZIPIFDVMYDE-JHLDLINISA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Glycosyl compound
- O-glycosyl compound
- Carbocyclic fatty acid
- Hydroxy fatty acid
- Monosaccharide
- Fatty acyl
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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