Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:37:52 UTC |
---|
Update Date | 2022-03-07 02:52:37 UTC |
---|
HMDB ID | HMDB0030600 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene |
---|
Description | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene has been detected, but not quantified in, nuts. This could make 4-(3-methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene. |
---|
Structure | CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4-,7-3+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H20O4 |
---|
Average Molecular Weight | 312.3597 |
---|
Monoisotopic Molecular Weight | 312.136159128 |
---|
IUPAC Name | 5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol |
---|
Traditional Name | 5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O |
---|
InChI Identifier | InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4-,7-3+ |
---|
InChI Key | YOWZUITYQFPEGQ-SBYNAHCQSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Stilbenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Stilbenes |
---|
Alternative Parents | |
---|
Substituents | - Stilbene
- Styrene
- Resorcinol
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | 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 |
---|
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #1 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C | 3136.9 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #2 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O | 3084.7 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O | 3090.6 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C | 3025.1 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #2 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C | 3007.9 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C | 3014.6 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #4 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O | 3052.5 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C | 3018.2 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #2 | CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C | 3027.5 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C | 3016.1 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,4TMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C | 3057.9 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #1 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3438.6 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #2 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O | 3390.2 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O | 3392.2 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3603.6 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #2 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3586.9 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3588.3 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #4 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O | 3583.9 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3816.8 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #2 | CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3804.8 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #3 | CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C | 3779.8 | Semi standard non polar | 33892256 | 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,4TBDMS,isomer #1 | CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C | 4002.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mn-2291000000-b191b8e0af1ceedda8b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene GC-MS (4 TMS) - 70eV, Positive | splash10-000i-1000090000-3c6f7edc380cd6ba5b4d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 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 - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Positive-QTOF | splash10-03di-1449000000-8ac6b7b4a6bd64e42d0b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Positive-QTOF | splash10-0bti-4962000000-1b9cfddf71e22bdc9c7a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Positive-QTOF | splash10-0pvr-6920000000-c56ac25d6015013c571f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Negative-QTOF | splash10-03di-0009000000-4f3472ad306ea236786a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Negative-QTOF | splash10-03di-0049000000-d423bf6c780f172264fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Negative-QTOF | splash10-0596-2390000000-deda0698bc412468bd65 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Negative-QTOF | splash10-03di-0009000000-1436f13e3f3f2b9feffe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Negative-QTOF | splash10-03di-0298000000-949f988a9bbc00363121 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Negative-QTOF | splash10-00ea-3950000000-c766567756edc26e3d04 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Positive-QTOF | splash10-0a4i-0090000000-fa09dea784117a1f0ec7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Positive-QTOF | splash10-0bvr-0291000000-9864b048059aae63c84d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Positive-QTOF | splash10-0v09-0490000000-7b51e653bff64514bc71 | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|