Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 15:31:13 UTC |
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Updated at | 2022-09-08 15:31:13 UTC |
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NP-MRD ID | NP0269893 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,4r,8s,9r,10r,12r)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl]acetic acid |
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Description | 6Alpha,12-Dihydroxy-8alpha-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-oic acid gamma-lactone belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [(1s,4r,8s,9r,10r,12r)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl]acetic acid is found in Salvia sahendica. Based on a literature review very few articles have been published on 6alpha,12-Dihydroxy-8alpha-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-oic acid gamma-lactone. |
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Structure | CC(=O)O[C@]1(C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC(O)=O InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,14+,16+,17+,18+/m0/s1 |
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Synonyms | Value | Source |
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6a,12-Dihydroxy-8a-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-Oate g-lactone | Generator | 6a,12-Dihydroxy-8a-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-Oic acid g-lactone | Generator | 6alpha,12-Dihydroxy-8alpha-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-Oate gamma-lactone | Generator | 6Α,12-dihydroxy-8α-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-Oate γ-lactone | Generator | 6Α,12-dihydroxy-8α-acetoxy-12-oxo-12-des(sec-butyl)labdane-18-Oic acid γ-lactone | Generator |
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Chemical Formula | C18H26O6 |
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Average Mass | 338.4000 Da |
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Monoisotopic Mass | 338.17294 Da |
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IUPAC Name | 2-[(1S,4R,8S,9R,10R,12R)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl]acetic acid |
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Traditional Name | [(1S,4R,8S,9R,10R,12R)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@]1(C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC(O)=O |
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InChI Identifier | InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,14+,16+,17+,18+/m0/s1 |
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InChI Key | ILOQYDUUSAMWPH-RWGNYEDZSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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