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 02:22:40 UTC |
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Update Date | 2022-03-07 02:56:44 UTC |
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HMDB ID | HMDB0040792 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydroxyacidissiminol |
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Description | Dihydroxyacidissiminol belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Dihydroxyacidissiminol has been detected, but not quantified in, beverages and fruits. This could make dihydroxyacidissiminol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydroxyacidissiminol. |
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Structure | C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+ |
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Synonyms | Value | Source |
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N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate | HMDB |
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Chemical Formula | C25H33NO5 |
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Average Molecular Weight | 427.5332 |
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Monoisotopic Molecular Weight | 427.235873171 |
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IUPAC Name | N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide |
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Traditional Name | N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide |
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CAS Registry Number | 160387-10-0 |
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SMILES | C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O |
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InChI Identifier | InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+ |
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InChI Key | GDCAKUNBXRNADM-NBVRZTHBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzamides |
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Alternative Parents | |
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Substituents | - Benzamide
- Phenoxy compound
- Benzoyl
- Phenol ether
- Alkyl aryl ether
- Tertiary alcohol
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Polyol
- Ether
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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Dihydroxyacidissiminol,1TMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C | 3722.7 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TMS,isomer #2 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O | 3699.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TMS,isomer #3 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C | 3757.8 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TMS,isomer #4 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O)C(C)(C)O | 3674.2 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C | 3622.2 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #2 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C | 3665.4 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #3 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C | 3558.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #4 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C | 3649.1 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #5 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O | 3538.2 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TMS,isomer #6 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C | 3595.6 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C | 3597.9 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TMS,isomer #2 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C | 3486.7 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TMS,isomer #3 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C | 3533.7 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TMS,isomer #4 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C | 3503.5 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,4TMS,isomer #1 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C | 3486.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,4TMS,isomer #1 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C | 3199.1 | Standard non polar | 33892256 | Dihydroxyacidissiminol,1TBDMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C | 3951.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TBDMS,isomer #2 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O | 3929.2 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TBDMS,isomer #3 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C | 4008.7 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,1TBDMS,isomer #4 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O)C(C)(C)O | 3920.8 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C | 4057.5 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #2 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4115.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #3 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C | 3990.2 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #4 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C | 4095.3 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #5 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O | 3989.7 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,2TBDMS,isomer #6 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C | 4074.0 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TBDMS,isomer #1 | C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4197.1 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TBDMS,isomer #2 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C | 4081.3 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TBDMS,isomer #3 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4142.9 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,3TBDMS,isomer #4 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C | 4135.4 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,4TBDMS,isomer #1 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4281.3 | Semi standard non polar | 33892256 | Dihydroxyacidissiminol,4TBDMS,isomer #1 | C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3907.8 | 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 - Dihydroxyacidissiminol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9625400000-f9b0cdaf1918add7b3a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroxyacidissiminol GC-MS (3 TMS) - 70eV, Positive | splash10-056r-4921055000-cbbc83653f94970ff1ff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroxyacidissiminol 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 - Dihydroxyacidissiminol 10V, Positive-QTOF | splash10-08i3-0719800000-9c812e389f658082be81 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Positive-QTOF | splash10-0a4i-4945100000-62e272ac6a50fb5f58a4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Positive-QTOF | splash10-0a4i-7931000000-465b78356fbb05c45dfe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Negative-QTOF | splash10-004i-1234900000-d941a5248ca6a7edccec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Negative-QTOF | splash10-000f-6794200000-1f50ffca06612085be37 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Negative-QTOF | splash10-00dl-8920000000-f317499790f33852059c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Positive-QTOF | splash10-01ox-2449600000-4117fe659ae02ba04548 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Positive-QTOF | splash10-052f-4349100000-7f7f206205d675f01e41 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Positive-QTOF | splash10-05dl-3910000000-e30d5997bc4b24dbb961 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Negative-QTOF | splash10-004i-1110900000-f28d2db85b70fdf87038 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Negative-QTOF | splash10-0a4i-9113100000-91671de9173e284ae201 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Negative-QTOF | splash10-002f-9431000000-d327dc9c8039ab6633fa | 2021-09-24 | Wishart Lab | View Spectrum |
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