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 23:48:10 UTC |
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Update Date | 2022-03-07 02:55:47 UTC |
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HMDB ID | HMDB0038483 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Auxin a |
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Description | Auxin a, also known as auxen triolate or auxin-a, 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 Auxin a. |
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Structure | CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(O)C(O)C(O)=O InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23) |
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Synonyms | Value | Source |
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5-(2,4-Di-sec-butyl-cyclopent-5-enyl)-2,3,5-trihydroxy-valeric acid | ChEBI | 5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid | ChEBI | 5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonic acid | ChEBI | Auxen triolic acid | ChEBI | Auxentriolic acid | ChEBI | Auxin-a | ChEBI | 5-(2,4-Di-sec-butyl-cyclopent-5-enyl)-2,3,5-trihydroxy-valerate | Generator | 5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvalerate | Generator | 5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonate | Generator | Auxen triolate | Generator | Auxentriolate | Generator | Acids, indolylacetic | HMDB | Auxin | HMDB | Indoleacetic acids | HMDB | Auxins | HMDB | Acids, indoleacetic | HMDB | Indolylacetic acids | HMDB | 5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoate | HMDB |
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Chemical Formula | C18H32O5 |
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Average Molecular Weight | 328.4437 |
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Monoisotopic Molecular Weight | 328.224974134 |
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IUPAC Name | 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid |
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Traditional Name | 5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic 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)C(O)C(O)=O |
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InChI Identifier | InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23) |
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InChI Key | RKOUCPMGBBKLNK-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 hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Fatty acyl
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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 | 196 °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 a,1TMS,isomer #1 | CCC(C)C1C=C(C(CC(O)C(O)C(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2535.7 | Semi standard non polar | 33892256 | Auxin a,1TMS,isomer #2 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C)C(O)C(=O)O)C(C(C)CC)C1 | 2540.4 | Semi standard non polar | 33892256 | Auxin a,1TMS,isomer #3 | CCC(C)C1C=C(C(O)CC(O)C(O[Si](C)(C)C)C(=O)O)C(C(C)CC)C1 | 2571.1 | Semi standard non polar | 33892256 | Auxin a,1TMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O)C(O)C(=O)O[Si](C)(C)C)C(C(C)CC)C1 | 2539.3 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C)C(O)C(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2507.3 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #2 | CCC(C)C1C=C(C(CC(O)C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2545.4 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #3 | CCC(C)C1C=C(C(CC(O)C(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2484.0 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(C(C)CC)C1 | 2531.8 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #5 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)C(C(C)CC)C1 | 2504.5 | Semi standard non polar | 33892256 | Auxin a,2TMS,isomer #6 | CCC(C)C1C=C(C(O)CC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C(C)CC)C1 | 2538.3 | Semi standard non polar | 33892256 | Auxin a,3TMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(C(C)CC)C1 | 2487.9 | Semi standard non polar | 33892256 | Auxin a,3TMS,isomer #2 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2469.7 | Semi standard non polar | 33892256 | Auxin a,3TMS,isomer #3 | CCC(C)C1C=C(C(CC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2486.0 | Semi standard non polar | 33892256 | Auxin a,3TMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C(C)CC)C1 | 2487.3 | Semi standard non polar | 33892256 | Auxin a,4TMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C)CC)C1 | 2478.8 | Semi standard non polar | 33892256 | Auxin a,1TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(O)C(O)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2762.1 | Semi standard non polar | 33892256 | Auxin a,1TBDMS,isomer #2 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(C(C)CC)C1 | 2765.1 | Semi standard non polar | 33892256 | Auxin a,1TBDMS,isomer #3 | CCC(C)C1C=C(C(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(C(C)CC)C1 | 2797.3 | Semi standard non polar | 33892256 | Auxin a,1TBDMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2764.8 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2952.8 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #2 | CCC(C)C1C=C(C(CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2982.8 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #3 | CCC(C)C1C=C(C(CC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2947.3 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(C(C)CC)C1 | 2977.2 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #5 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2961.4 | Semi standard non polar | 33892256 | Auxin a,2TBDMS,isomer #6 | CCC(C)C1C=C(C(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 2982.8 | Semi standard non polar | 33892256 | Auxin a,3TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3175.5 | Semi standard non polar | 33892256 | Auxin a,3TBDMS,isomer #2 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3166.0 | Semi standard non polar | 33892256 | Auxin a,3TBDMS,isomer #3 | CCC(C)C1C=C(C(CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3174.4 | Semi standard non polar | 33892256 | Auxin a,3TBDMS,isomer #4 | CCC(C)C1C=C(C(O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3182.2 | Semi standard non polar | 33892256 | Auxin a,4TBDMS,isomer #1 | CCC(C)C1C=C(C(CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C(C)CC)C1 | 3376.1 | Semi 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 a GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fs-8694000000-2d35c05df67e8b959530 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Auxin a GC-MS (4 TMS) - 70eV, Positive | splash10-0zfr-5022197000-aea91607506891fc1dc2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Auxin a 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 a 10V, Positive-QTOF | splash10-03fu-0198000000-96abea4dfa87529fb828 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 20V, Positive-QTOF | splash10-0a4l-1291000000-fa556f72c2005293532f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 40V, Positive-QTOF | splash10-014i-9430000000-e6d21fcf98ed47739931 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 10V, Negative-QTOF | splash10-004i-4297000000-986195f9ca9e0e895996 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 20V, Negative-QTOF | splash10-0ayi-4290000000-fae70c80e633627d3c1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 40V, Negative-QTOF | splash10-05i0-9150000000-503ad70891bf9201b4e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 10V, Negative-QTOF | splash10-056r-0019000000-95245e0314849ad29cbb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 20V, Negative-QTOF | splash10-056r-9171000000-d6ad5da9d6fe3112435b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 40V, Negative-QTOF | splash10-00di-2930000000-6a7301ca3bba8060a7a8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 10V, Positive-QTOF | splash10-004i-0289000000-0a473c8121ab47402c74 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 20V, Positive-QTOF | splash10-00fr-0910000000-eaf6d600df373ecb4034 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Auxin a 40V, Positive-QTOF | splash10-0a4i-9210000000-edf209bbae72dc344554 | 2021-09-24 | Wishart Lab | View Spectrum |
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