Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:10:59 UTC |
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Update Date | 2022-03-07 02:54:47 UTC |
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HMDB ID | HMDB0036117 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1'R)-Nepetalic acid |
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Description | (1'R)-Nepetalic acid, also known as (1'r)-nepetalate, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on (1'R)-Nepetalic acid. |
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Structure | InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13) |
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Synonyms | Value | Source |
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(1'r)-Nepetalate | Generator | trans-1,2,trans-1,5-2-(1-Formylethyl)-5-methyl-cyclopentanecarboxylic acidnepetalic acid | HMDB | 2-Methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylate | Generator |
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Chemical Formula | C10H16O3 |
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Average Molecular Weight | 184.2322 |
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Monoisotopic Molecular Weight | 184.109944378 |
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IUPAC Name | 2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid |
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Traditional Name | 2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid |
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CAS Registry Number | 21651-54-7 |
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SMILES | CC(C=O)C1CCC(C)C1C(O)=O |
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InChI Identifier | InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13) |
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InChI Key | RGTMAXSVLBZNEL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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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 | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 73 - 75 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1'R)-Nepetalic acid,1TMS,isomer #1 | CC(C=O)C1CCC(C)C1C(=O)O[Si](C)(C)C | 1508.6 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,1TMS,isomer #2 | CC(=CO[Si](C)(C)C)C1CCC(C)C1C(=O)O | 1640.9 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,2TMS,isomer #1 | CC(=CO[Si](C)(C)C)C1CCC(C)C1C(=O)O[Si](C)(C)C | 1675.0 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,2TMS,isomer #1 | CC(=CO[Si](C)(C)C)C1CCC(C)C1C(=O)O[Si](C)(C)C | 1629.6 | Standard non polar | 33892256 | (1'R)-Nepetalic acid,1TBDMS,isomer #1 | CC(C=O)C1CCC(C)C1C(=O)O[Si](C)(C)C(C)(C)C | 1749.2 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,1TBDMS,isomer #2 | CC(=CO[Si](C)(C)C(C)(C)C)C1CCC(C)C1C(=O)O | 1875.3 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,2TBDMS,isomer #1 | CC(=CO[Si](C)(C)C(C)(C)C)C1CCC(C)C1C(=O)O[Si](C)(C)C(C)(C)C | 2099.5 | Semi standard non polar | 33892256 | (1'R)-Nepetalic acid,2TBDMS,isomer #1 | CC(=CO[Si](C)(C)C(C)(C)C)C1CCC(C)C1C(=O)O[Si](C)(C)C(C)(C)C | 2066.9 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (1'R)-Nepetalic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kdm-9400000000-4e6a0b0376d1805c10ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1'R)-Nepetalic acid GC-MS (1 TMS) - 70eV, Positive | splash10-007c-9430000000-3e0dcc6f4178490fb06d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1'R)-Nepetalic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1'R)-Nepetalic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Negative-QTOF | splash10-001i-0900000000-688da9a4ce3644a6f2a6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Negative-QTOF | splash10-0019-1900000000-eb43d900661eb7b0c079 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Negative-QTOF | splash10-0a59-9400000000-3bbfd73e47c1afc87130 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Negative-QTOF | splash10-001i-0900000000-688da9a4ce3644a6f2a6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Negative-QTOF | splash10-0019-1900000000-eb43d900661eb7b0c079 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Negative-QTOF | splash10-0a59-9400000000-3bbfd73e47c1afc87130 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Negative-QTOF | splash10-001i-0900000000-688da9a4ce3644a6f2a6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Negative-QTOF | splash10-0019-1900000000-eb43d900661eb7b0c079 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Negative-QTOF | splash10-0a59-9400000000-3bbfd73e47c1afc87130 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Negative-QTOF | splash10-017i-0900000000-9453472fd235954a139d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Negative-QTOF | splash10-0a4r-1900000000-e5ac59d6406b67a4c061 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Negative-QTOF | splash10-05o0-9600000000-2b81c15af3bdd4659649 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Positive-QTOF | splash10-00kr-0900000000-5e987da1c4c9928d0a74 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Positive-QTOF | splash10-05n0-4900000000-752a5d924b6443a0ef79 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Positive-QTOF | splash10-0kal-9100000000-a389ada76f03fc88d5cc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Positive-QTOF | splash10-00kr-0900000000-5e987da1c4c9928d0a74 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Positive-QTOF | splash10-05n0-4900000000-752a5d924b6443a0ef79 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Positive-QTOF | splash10-0kal-9100000000-a389ada76f03fc88d5cc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Positive-QTOF | splash10-00kr-0900000000-5e987da1c4c9928d0a74 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Positive-QTOF | splash10-05n0-4900000000-752a5d924b6443a0ef79 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Positive-QTOF | splash10-0kal-9100000000-a389ada76f03fc88d5cc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 10V, Positive-QTOF | splash10-06s9-1900000000-e926466009643ccdef40 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 20V, Positive-QTOF | splash10-053r-8900000000-3ff90db2b90c25217838 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1'R)-Nepetalic acid 40V, Positive-QTOF | splash10-055f-9100000000-fb7bac5e962c7ce43cc7 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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