Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 22:33:49 UTC |
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Updated at | 2022-04-28 22:33:49 UTC |
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NP-MRD ID | NP0077402 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(4->2)-abeo-Kolavelool-3-oic acid |
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Description | (3AR)-3a,4,5,6,7,7aalpha-Hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (+)-(4->2)-abeo-Kolavelool-3-oic acid is found in Aristolochia chamissonis and Aristolochia chamissonis Duch.. Based on a literature review very few articles have been published on (3aR)-3a,4,5,6,7,7aalpha-Hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid. |
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Structure | C[C@@H]1CC[C@]2(C)[C@H](CC(C(O)=O)=C2C)[C@@]1(C)CC[C@@](C)(O)C=C InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1 |
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Synonyms | Value | Source |
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(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6b,7-tetramethyl-7a-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate | Generator | (3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6b,7-tetramethyl-7a-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid | Generator | (3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate | Generator | (3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6β,7-tetramethyl-7α-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate | Generator | (3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6β,7-tetramethyl-7α-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid | Generator |
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Chemical Formula | C20H32O3 |
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Average Mass | 320.4730 Da |
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Monoisotopic Mass | 320.23514 Da |
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IUPAC Name | (3aR,6R,7S,7aR)-7-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-3,3a,6,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylic acid |
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Traditional Name | (3aR,4S,5R,7aR)-4-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-indene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@]2(C)[C@H](CC(C(O)=O)=C2C)[C@@]1(C)CC[C@@](C)(O)C=C |
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InChI Identifier | InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1 |
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InChI Key | SOBYMLTWZSESRW-XKBGQOJESA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Monoterpenoids |
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Direct Parent | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - 11-noriridane monoterpenoid
- Bicyclic monoterpenoid
- Tertiary alcohol
- Monocarboxylic acid or derivatives
- 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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