Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:50:19 UTC |
---|
Update Date | 2022-03-07 02:55:24 UTC |
---|
HMDB ID | HMDB0037586 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Gancaonin V |
---|
Description | Gancaonin V 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 V has been detected, but not quantified in, herbs and spices. This could make gancaonin V a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin V. |
---|
Structure | CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O InChI=1S/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
1-Isopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene | HMDB |
|
---|
Chemical Formula | C19H20O4 |
---|
Average Molecular Weight | 312.3597 |
---|
Monoisotopic Molecular Weight | 312.136159128 |
---|
IUPAC Name | 8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
---|
Traditional Name | 8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
---|
CAS Registry Number | 134958-57-9 |
---|
SMILES | CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O |
---|
InChI Identifier | InChI=1S/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3 |
---|
InChI Key | UEXOPXIMQJMWKA-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenanthrenes and derivatives |
---|
Sub Class | Hydrophenanthrenes |
---|
Direct Parent | Hydrophenanthrenes |
---|
Alternative Parents | |
---|
Substituents | - Hydrophenanthrene
- 1-naphthol
- 2-naphthol
- Naphthalene
- 1-hydroxy-2-unsubstituted benzenoid
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 170 - 173 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.12 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Gancaonin V,1TMS,isomer #1 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12 | 3057.6 | Semi standard non polar | 33892256 | Gancaonin V,1TMS,isomer #2 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12 | 3019.0 | Semi standard non polar | 33892256 | Gancaonin V,1TMS,isomer #3 | CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 3040.4 | Semi standard non polar | 33892256 | Gancaonin V,1TMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O)C=C12 | 3012.8 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12 | 2877.3 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #2 | CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12 | 2885.2 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #3 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12 | 2903.5 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12 | 2853.6 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #5 | CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12 | 2894.8 | Semi standard non polar | 33892256 | Gancaonin V,2TMS,isomer #6 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 2865.1 | Semi standard non polar | 33892256 | Gancaonin V,3TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12 | 2854.9 | Semi standard non polar | 33892256 | Gancaonin V,3TMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12 | 2826.2 | Semi standard non polar | 33892256 | Gancaonin V,3TMS,isomer #3 | CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12 | 2854.0 | Semi standard non polar | 33892256 | Gancaonin V,3TMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12 | 2850.9 | Semi standard non polar | 33892256 | Gancaonin V,4TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(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 | 2885.4 | Semi standard non polar | 33892256 | Gancaonin V,1TBDMS,isomer #1 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12 | 3344.3 | Semi standard non polar | 33892256 | Gancaonin V,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3309.7 | Semi standard non polar | 33892256 | Gancaonin V,1TBDMS,isomer #3 | CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 3312.9 | Semi standard non polar | 33892256 | Gancaonin V,1TBDMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O)C=C12 | 3304.6 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12 | 3423.4 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #2 | CC(C)=CCC1=C(O)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 | 3417.0 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #3 | CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3459.1 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3382.5 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #5 | CC(C)=CCC1=C(O)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 | 3413.4 | Semi standard non polar | 33892256 | Gancaonin V,2TBDMS,isomer #6 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12 | 3393.7 | Semi standard non polar | 33892256 | Gancaonin V,3TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(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 | 3531.8 | Semi standard non polar | 33892256 | Gancaonin V,3TBDMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 3512.7 | Semi standard non polar | 33892256 | Gancaonin V,3TBDMS,isomer #3 | CC(C)=CCC1=C(O)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 | 3535.6 | Semi standard non polar | 33892256 | Gancaonin V,3TBDMS,isomer #4 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(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 | 3523.6 | Semi standard non polar | 33892256 | Gancaonin V,4TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(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 | 3653.9 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Gancaonin V GC-MS (Non-derivatized) - 70eV, Positive | splash10-0535-2090000000-cefc67aa6229ad6b0df8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gancaonin V GC-MS (4 TMS) - 70eV, Positive | splash10-000i-1000190000-5c8236522106244cd654 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gancaonin V 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Positive-QTOF | splash10-03di-0049000000-039a9ebb2e93e78f000d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Positive-QTOF | splash10-0bt9-2492000000-6cc96fb7704152c231d4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Positive-QTOF | splash10-0f79-6690000000-3a250572e1f06d5a6176 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Negative-QTOF | splash10-03di-0009000000-965d65e89c56d434c3d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Negative-QTOF | splash10-03di-0039000000-b184f546715c1013ba06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Negative-QTOF | splash10-0006-1190000000-bd0a6318973507fb7424 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Negative-QTOF | splash10-03di-0009000000-1436f13e3f3f2b9feffe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Negative-QTOF | splash10-03di-0029000000-fa3b581581ba1a8d9cb2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Negative-QTOF | splash10-004i-0090000000-230de61e9045ce6ad074 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Positive-QTOF | splash10-0a4i-0091000000-24dbc4b471b3cb0ae6d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Positive-QTOF | splash10-0a4i-0091000000-205e500f30f6572a73d5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Positive-QTOF | splash10-01p9-2970000000-f3d5af8f29e70a627e84 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|