Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 03:46:58 UTC |
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Updated at | 2022-04-29 03:46:58 UTC |
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NP-MRD ID | NP0082701 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Argentinic acid F |
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Description | 3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Argentinic acid F is found in Aglaia argentea . Based on a literature review very few articles have been published on 3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid. |
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Structure | CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@@H](C(C)(C)O)[C@](C)(CCC(O)=O)[C@@H]12)OC(=O)[C@H](O)C(C)C)[C@H]1CO[C@@H](C1)C=C(C)C InChI=1S/C41H66O10/c1-12-24(6)34(45)37(47)50-28-20-40(10)27(25-18-26(49-21-25)17-22(2)3)13-14-29(40)41(11)31(51-36(46)33(44)23(4)5)19-30(38(7,8)48)39(9,35(28)41)16-15-32(42)43/h14,17,23-28,30-31,33-35,44-45,48H,12-13,15-16,18-21H2,1-11H3,(H,42,43)/t24-,25-,26-,27+,28-,30+,31-,33-,34-,35-,39+,40+,41-/m1/s1 |
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Synonyms | Value | Source |
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3-[(3S,3AS,5R,5ar,6R,7R,9R,9ar)-9-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9H,9ah-cyclopenta[a]naphthalen-6-yl]propanoate | Generator |
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Chemical Formula | C41H66O10 |
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Average Mass | 718.9690 Da |
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Monoisotopic Mass | 718.46560 Da |
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IUPAC Name | 3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid |
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Traditional Name | 3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@@H](C(C)(C)O)[C@](C)(CCC(O)=O)[C@@H]12)OC(=O)[C@H](O)C(C)C)[C@H]1CO[C@@H](C1)C=C(C)C |
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InChI Identifier | InChI=1S/C41H66O10/c1-12-24(6)34(45)37(47)50-28-20-40(10)27(25-18-26(49-21-25)17-22(2)3)13-14-29(40)41(11)31(51-36(46)33(44)23(4)5)19-30(38(7,8)48)39(9,35(28)41)16-15-32(42)43/h14,17,23-28,30-31,33-35,44-45,48H,12-13,15-16,18-21H2,1-11H3,(H,42,43)/t24-,25-,26-,27+,28-,30+,31-,33-,34-,35-,39+,40+,41-/m1/s1 |
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InChI Key | YSHYULKXCNYPOT-OMGZYYGJSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 sesquiterpenoids. These are terpenes with three 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Carbocyclic fatty acid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Hydroxy fatty acid
- Fatty acyl
- Monosaccharide
- Tertiary alcohol
- Oxolane
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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