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 22:50:22 UTC |
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Update Date | 2022-03-07 02:55:24 UTC |
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HMDB ID | HMDB0037587 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gancaonin U |
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Description | Gancaonin U belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Gancaonin U has been detected, but not quantified in, herbs and spices. This could make gancaonin u a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin U. |
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Structure | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3 |
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Synonyms | Value | Source |
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1,3-Diisopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene | HMDB |
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Chemical Formula | C24H28O4 |
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Average Molecular Weight | 380.4767 |
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Monoisotopic Molecular Weight | 380.198759384 |
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IUPAC Name | 6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
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Traditional Name | 6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
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CAS Registry Number | 134958-56-8 |
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SMILES | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O |
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InChI Identifier | InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3 |
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InChI Key | YJJXCOSDPIJFJR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Hydrophenanthrenes |
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Direct Parent | Hydrophenanthrenes |
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Alternative Parents | |
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Substituents | - Hydrophenanthrene
- 1-naphthol
- 2-naphthol
- Naphthalene
- 1-hydroxy-2-unsubstituted benzenoid
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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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 | 72 - 74 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00045 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Gancaonin U,1TMS,isomer #1 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C | 3292.9 | Semi standard non polar | 33892256 | Gancaonin U,1TMS,isomer #2 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1O | 3303.6 | Semi standard non polar | 33892256 | Gancaonin U,1TMS,isomer #3 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1O | 3286.0 | Semi standard non polar | 33892256 | Gancaonin U,1TMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 3278.8 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C | 3189.1 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #2 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C | 3192.5 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #3 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O[Si](C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C | 3187.2 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12 | 3175.2 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #5 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1O | 3224.0 | Semi standard non polar | 33892256 | Gancaonin U,2TMS,isomer #6 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12 | 3185.2 | Semi standard non polar | 33892256 | Gancaonin U,3TMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C | 3189.3 | Semi standard non polar | 33892256 | Gancaonin U,3TMS,isomer #2 | CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C | 3179.7 | Semi standard non polar | 33892256 | Gancaonin U,3TMS,isomer #3 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C | 3163.2 | Semi standard non polar | 33892256 | Gancaonin U,3TMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12 | 3155.4 | Semi standard non polar | 33892256 | Gancaonin U,4TMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C | 3198.6 | Semi standard non polar | 33892256 | Gancaonin U,1TBDMS,isomer #1 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3543.8 | Semi standard non polar | 33892256 | Gancaonin U,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1O | 3563.7 | Semi standard non polar | 33892256 | Gancaonin U,1TBDMS,isomer #3 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1O | 3535.0 | Semi standard non polar | 33892256 | Gancaonin U,1TBDMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 3524.6 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3661.0 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #2 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3677.1 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #3 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3663.8 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12 | 3649.1 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #5 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1O | 3727.2 | Semi standard non polar | 33892256 | Gancaonin U,2TBDMS,isomer #6 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3644.3 | Semi standard non polar | 33892256 | Gancaonin U,3TBDMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3764.2 | Semi standard non polar | 33892256 | Gancaonin U,3TBDMS,isomer #2 | CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3769.0 | Semi standard non polar | 33892256 | Gancaonin U,3TBDMS,isomer #3 | CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3810.9 | Semi standard non polar | 33892256 | Gancaonin U,3TBDMS,isomer #4 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3783.6 | Semi standard non polar | 33892256 | Gancaonin U,4TBDMS,isomer #1 | CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 3862.6 | 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 - Gancaonin U GC-MS (Non-derivatized) - 70eV, Positive | splash10-014u-1009000000-e5c56cf293f3a9970904 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gancaonin U GC-MS (4 TMS) - 70eV, Positive | splash10-0udi-1000039000-4aa5df819b7efe363ef9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gancaonin U 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 - Gancaonin U 10V, Positive-QTOF | splash10-001i-0009000000-cee7e5153f9796f70cfd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Positive-QTOF | splash10-00pr-1129000000-e4ad0e146184796a17c2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Positive-QTOF | splash10-014i-8497000000-c2bff4ec271e96b80e15 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Negative-QTOF | splash10-004i-0009000000-2c769d2dc6b2f4d2e762 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Negative-QTOF | splash10-004i-0009000000-f7cac49d6ed9e2b12429 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Negative-QTOF | splash10-08fu-1069000000-b319e6c4d77ef2394f78 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Positive-QTOF | splash10-0059-0029000000-d0ddc1881ccf5344d061 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Positive-QTOF | splash10-016r-0098000000-b3478d02a53988d3cf7f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Positive-QTOF | splash10-0api-0092000000-eb3078a90391a66655b0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Negative-QTOF | splash10-004i-0009000000-27af3493aa773bcf1b77 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Negative-QTOF | splash10-004i-0009000000-b1c3b7619d733349d885 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Negative-QTOF | splash10-05mp-1094000000-ffb1a8eee7cf4888e125 | 2021-09-25 | Wishart Lab | View Spectrum |
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