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 17:40:15 UTC |
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Update Date | 2022-03-07 02:52:47 UTC |
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HMDB ID | HMDB0030990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Carboxy-delta-nonalactone |
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Description | alpha-Carboxy-delta-nonalactone, also known as α-carboxy-δ-nonalactone or 2-carboxy-5-nonanolide, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on alpha-Carboxy-delta-nonalactone. |
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Structure | InChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12) |
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Synonyms | Value | Source |
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a-Carboxy-delta-nonalactone | Generator | Α-carboxy-δ-nonalactone | Generator | 2-Carboxy-5-nonanolide | HMDB | a-Carboxy-D-nonalactone | HMDB | 6-Butyl-2-oxooxane-3-carboxylate | HMDB |
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Chemical Formula | C10H16O4 |
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Average Molecular Weight | 200.2316 |
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Monoisotopic Molecular Weight | 200.104859 |
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IUPAC Name | 6-butyl-2-oxooxane-3-carboxylic acid |
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Traditional Name | 6-butyl-2-oxooxane-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCC1CCC(C(O)=O)C(=O)O1 |
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InChI Identifier | InChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12) |
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InChI Key | AVHURGYCHVYRHG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta_valerolactone
- Delta valerolactone
- 1,3-dicarbonyl compound
- Oxane
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | Not Available |
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Role | Not Available |
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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 | 79 - 80 °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 IndicesUnderivatizedDerivatized |
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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 - alpha-Carboxy-delta-nonalactone GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9300000000-9ec75722993ef598f4cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Carboxy-delta-nonalactone GC-MS (1 TMS) - 70eV, Positive | splash10-0076-9120000000-5483c3a2c072b8eb6ab1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Carboxy-delta-nonalactone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Carboxy-delta-nonalactone 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 - alpha-Carboxy-delta-nonalactone 10V, Positive-QTOF | splash10-0zfr-1970000000-9413250519da248e7334 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 20V, Positive-QTOF | splash10-014i-9200000000-99b48090add3d9e186ff | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 40V, Positive-QTOF | splash10-052f-9100000000-98742b1fe9e337187f6e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 10V, Negative-QTOF | splash10-0a4i-0900000000-cf2026e3c00541423d7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 20V, Negative-QTOF | splash10-0a4i-2900000000-e5a03a4652963ed704d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 40V, Negative-QTOF | splash10-0909-9500000000-428adfb651518fa24f00 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 10V, Negative-QTOF | splash10-0002-0900000000-9612cf8ddb670131533a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 20V, Negative-QTOF | splash10-0002-0900000000-94426f03dde3e785d429 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 40V, Negative-QTOF | splash10-00rt-9600000000-12ea4a3652b2a47af361 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 10V, Positive-QTOF | splash10-0udi-0190000000-f74a31f4b096315af1f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 20V, Positive-QTOF | splash10-0uec-3910000000-a6f59ac981b5789a614d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Carboxy-delta-nonalactone 40V, Positive-QTOF | splash10-066r-9100000000-cf36111218e9653da0b2 | 2021-09-22 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
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