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 23:48:13 UTC |
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Update Date | 2022-03-07 02:55:47 UTC |
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HMDB ID | HMDB0038484 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Auxin b |
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Description | Auxin b 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 significant number of articles have been published on Auxin b. |
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Structure | CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22) |
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Synonyms | Value | Source |
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5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoate | HMDB |
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Chemical Formula | C18H30O4 |
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Average Molecular Weight | 310.4284 |
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Monoisotopic Molecular Weight | 310.214409448 |
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IUPAC Name | 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid |
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Traditional Name | 5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O |
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InChI Identifier | InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22) |
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InChI Key | MQETZQLZTJUQHR-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
- Medium-chain keto acid
- Beta-keto acid
- Beta-hydroxy ketone
- Keto acid
- 1,3-dicarbonyl compound
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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 | 183 °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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Auxin b,1TMS,isomer #1 | CCC(C)C1C=C(C(CC(=O)CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2354.9 | Semi standard non polar | 33892256 | Auxin b,1TMS,isomer #2 | CCC(C)C1C=C(C(O)CC(=O)CC(=O)O[Si](C)(C)C)C(C(C)CC)C1 | 2346.8 | Semi standard non polar | 33892256 | Auxin b,1TMS,isomer #3 | CCC(C)C1C=C(C(O)CC(=CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2506.1 | Semi standard non polar | 33892256 | Auxin b,1TMS,isomer #4 | CCC(C)C1C=C(C(O)C=C(CC(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2402.3 | Semi standard non polar | 33892256 | Auxin b,2TMS,isomer #1 | CCC(C)C1C=C(C(CC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2356.9 | Semi standard non polar | 33892256 | Auxin b,2TMS,isomer #2 | CCC(C)C1C=C(C(CC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2484.2 | Semi standard non polar | 33892256 | Auxin b,2TMS,isomer #3 | CCC(C)C1C=C(C(C=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2433.4 | Semi standard non polar | 33892256 | Auxin b,2TMS,isomer #4 | CCC(C)C1C=C(C(O)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2421.2 | Semi standard non polar | 33892256 | Auxin b,2TMS,isomer #5 | CCC(C)C1C=C(C(O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2382.0 | Semi standard non polar | 33892256 | Auxin b,3TMS,isomer #1 | CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2426.4 | Semi standard non polar | 33892256 | Auxin b,3TMS,isomer #1 | CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2490.8 | Standard non polar | 33892256 | Auxin b,3TMS,isomer #2 | CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2425.4 | Semi standard non polar | 33892256 | Auxin b,3TMS,isomer #2 | CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2455.9 | Standard non polar | 33892256 | Auxin b,1TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(=O)CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2588.4 | Semi standard non polar | 33892256 | Auxin b,1TBDMS,isomer #2 | CCC(C)C1C=C(C(O)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2576.3 | Semi standard non polar | 33892256 | Auxin b,1TBDMS,isomer #3 | CCC(C)C1C=C(C(O)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2737.9 | Semi standard non polar | 33892256 | Auxin b,1TBDMS,isomer #4 | CCC(C)C1C=C(C(O)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2624.4 | Semi standard non polar | 33892256 | Auxin b,2TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2803.4 | Semi standard non polar | 33892256 | Auxin b,2TBDMS,isomer #2 | CCC(C)C1C=C(C(CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2940.7 | Semi standard non polar | 33892256 | Auxin b,2TBDMS,isomer #3 | CCC(C)C1C=C(C(C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2867.1 | Semi standard non polar | 33892256 | Auxin b,2TBDMS,isomer #4 | CCC(C)C1C=C(C(O)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2857.9 | Semi standard non polar | 33892256 | Auxin b,2TBDMS,isomer #5 | CCC(C)C1C=C(C(O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2833.0 | Semi standard non polar | 33892256 | Auxin b,3TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3080.2 | Semi standard non polar | 33892256 | Auxin b,3TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3066.9 | Standard non polar | 33892256 | Auxin b,3TBDMS,isomer #2 | CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3081.6 | Semi standard non polar | 33892256 | Auxin b,3TBDMS,isomer #2 | CCC(C)C1C=C(C(C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3030.7 | 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 - Auxin b GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kbu-9570000000-4734501210d87fe4cfb5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Auxin b GC-MS (2 TMS) - 70eV, Positive | splash10-05i9-9334400000-ade579ae941ad83e9292 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Auxin b GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Auxin b 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 - Auxin b 10V, Positive-QTOF | splash10-01r6-1092000000-cc83426f0ad53379ae97 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 20V, Positive-QTOF | splash10-00ke-4290000000-6ab97dd979275385f0b6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 40V, Positive-QTOF | splash10-0gb9-9420000000-5f6347ecc63e17d67531 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 10V, Negative-QTOF | splash10-0a4i-2196000000-429609e1565dcba8ecb5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 20V, Negative-QTOF | splash10-0a4j-5190000000-b7cc895ce4c427685780 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 40V, Negative-QTOF | splash10-0a4i-9240000000-85b783f53516a14d6b96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 10V, Positive-QTOF | splash10-03di-0898000000-3f6a26f9035616580b02 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 20V, Positive-QTOF | splash10-00fr-0910000000-af9852bd03a0b74f1914 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 40V, Positive-QTOF | splash10-0a4l-9210000000-c23c37938948997b0649 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 10V, Negative-QTOF | splash10-00kf-3390000000-633793cd9a954ee16820 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 20V, Negative-QTOF | splash10-0a4l-9182000000-fc7a7ff86c24a672bc54 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin b 40V, Negative-QTOF | splash10-0avl-9840000000-f14cccde53fa99594129 | 2021-09-24 | Wishart Lab | View Spectrum |
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