Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:01:43 UTC |
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Update Date | 2022-03-07 02:55:52 UTC |
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HMDB ID | HMDB0038693 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Oryzalic acid B |
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Description | Oryzalic acid B, also known as oryzalate b, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Oryzalic acid B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, oryzalic acid b has been detected, but not quantified in, cereals and cereal products. This could make oryzalic acid b a potential biomarker for the consumption of these foods. |
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Structure | CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25) |
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Synonyms | Value | Source |
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Oryzalate b | Generator | 15-Hydroxy-2,3-seco-16-kaurene-2,3-dioic acid | HMDB | 2-[5-(Carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoate | Generator |
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Chemical Formula | C20H30O5 |
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Average Molecular Weight | 350.4492 |
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Monoisotopic Molecular Weight | 350.20932407 |
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IUPAC Name | 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid |
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Traditional Name | 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.0¹,⁶]dodecan-4-yl]-2-methylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O |
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InChI Identifier | InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25) |
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InChI Key | DKUYNSVJKKPQRW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 237 - 238 °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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Oryzalic acid B,1TMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O | 2760.6 | Semi standard non polar | 33892256 | Oryzalic acid B,1TMS,isomer #2 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C | 2736.3 | Semi standard non polar | 33892256 | Oryzalic acid B,1TMS,isomer #3 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O | 2746.2 | Semi standard non polar | 33892256 | Oryzalic acid B,2TMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O | 2677.8 | Semi standard non polar | 33892256 | Oryzalic acid B,2TMS,isomer #2 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C | 2683.6 | Semi standard non polar | 33892256 | Oryzalic acid B,2TMS,isomer #3 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O[Si](C)(C)C | 2677.0 | Semi standard non polar | 33892256 | Oryzalic acid B,3TMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C)CCC3(C2)C1O[Si](C)(C)C | 2666.4 | Semi standard non polar | 33892256 | Oryzalic acid B,1TBDMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O | 3025.0 | Semi standard non polar | 33892256 | Oryzalic acid B,1TBDMS,isomer #2 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C(C)(C)C | 2980.0 | Semi standard non polar | 33892256 | Oryzalic acid B,1TBDMS,isomer #3 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O | 3024.3 | Semi standard non polar | 33892256 | Oryzalic acid B,2TBDMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O | 3179.1 | Semi standard non polar | 33892256 | Oryzalic acid B,2TBDMS,isomer #2 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O)CCC3(C2)C1O[Si](C)(C)C(C)(C)C | 3159.3 | Semi standard non polar | 33892256 | Oryzalic acid B,2TBDMS,isomer #3 | C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O[Si](C)(C)C(C)(C)C | 3154.4 | Semi standard non polar | 33892256 | Oryzalic acid B,3TBDMS,isomer #1 | C=C1C2CCC3C(C)(CC(=O)O[Si](C)(C)C(C)(C)C)C(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C2)C1O[Si](C)(C)C(C)(C)C | 3333.1 | 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 - Oryzalic acid B GC-MS (Non-derivatized) - 70eV, Positive | splash10-01si-2469000000-7a9b01493e3bfd66fa67 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oryzalic acid B GC-MS (3 TMS) - 70eV, Positive | splash10-0fb9-6100940000-f9e683946d41e5480c5a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oryzalic acid 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 - Oryzalic acid B 10V, Positive-QTOF | splash10-0fsi-0039000000-eaed6eada41b62ee1c5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Positive-QTOF | splash10-05n0-0095000000-8e90750891fb063c2582 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Positive-QTOF | splash10-0q2m-1290000000-24fc3d3d655bfefde50e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Negative-QTOF | splash10-052b-0029000000-3fd62f49acfbb1959945 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Negative-QTOF | splash10-0a4r-2079000000-e9de1356025675b6d175 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Negative-QTOF | splash10-0a4r-9072000000-3af974e27066681d4bc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Negative-QTOF | splash10-0002-0009000000-6dc796623f461fdf2a04 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Negative-QTOF | splash10-0a4s-0049000000-40964a404fcce2efe723 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Negative-QTOF | splash10-000f-9067000000-d89448f6113e063189fe | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 10V, Positive-QTOF | splash10-0fsi-0029000000-b81c3659259785042d60 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 20V, Positive-QTOF | splash10-001c-0194000000-7bb770b430f6fb7977b3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oryzalic acid B 40V, Positive-QTOF | splash10-001l-9460000000-8ef5b5d0b3bb2a0de7d2 | 2021-09-25 | Wishart Lab | View Spectrum |
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