Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:31:02 UTC |
---|
Update Date | 2022-03-07 02:52:12 UTC |
---|
HMDB ID | HMDB0029539 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Xenognosin A |
---|
Description | Xenognosin A belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Xenognosin A has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make xenognosin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xenognosin A. |
---|
Structure | COC1=C(C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1 InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ |
---|
Synonyms | Value | Source |
---|
1-(4-Hydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)propene | HMDB | 4-[3-(4-Hydroxyphenyl)-2-propenyl]-3-methoxyphenol, 9ci | HMDB |
|
---|
Chemical Formula | C16H16O3 |
---|
Average Molecular Weight | 256.2964 |
---|
Monoisotopic Molecular Weight | 256.109944378 |
---|
IUPAC Name | 4-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-3-methoxyphenol |
---|
Traditional Name | xenognosin A |
---|
CAS Registry Number | 76907-79-4 |
---|
SMILES | COC1=C(C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1 |
---|
InChI Identifier | InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ |
---|
InChI Key | LOHIEGDVOARVPJ-NSCUHMNNSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Linear 1,3-diarylpropanoids |
---|
Sub Class | Cinnamylphenols |
---|
Direct Parent | Cinnamylphenols |
---|
Alternative Parents | |
---|
Substituents | - Cinnamylphenol
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
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 |
---|
Xenognosin A,1TMS,isomer #1 | COC1=CC(O)=CC=C1C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1 | 2582.0 | Semi standard non polar | 33892256 | Xenognosin A,1TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=CC=C1C/C=C/C1=CC=C(O)C=C1 | 2595.5 | Semi standard non polar | 33892256 | Xenognosin A,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=CC=C1C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1 | 2553.1 | Semi standard non polar | 33892256 | Xenognosin A,1TBDMS,isomer #1 | COC1=CC(O)=CC=C1C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2867.1 | Semi standard non polar | 33892256 | Xenognosin A,1TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C/C=C/C1=CC=C(O)C=C1 | 2862.3 | Semi standard non polar | 33892256 | Xenognosin A,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3103.7 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Xenognosin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a70-0970000000-d0a40bb2b68e68914618 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Xenognosin A GC-MS (2 TMS) - 70eV, Positive | splash10-002r-2029000000-3baf463f93ccf9f22739 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Xenognosin A 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 - Xenognosin A 10V, Positive-QTOF | splash10-0a4i-0290000000-6551bc8bd8e7263d17b5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 20V, Positive-QTOF | splash10-0a4i-0950000000-fae87a3a990d1e12f1e1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 40V, Positive-QTOF | splash10-0lei-3910000000-34ccb435060b3671a20b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 10V, Negative-QTOF | splash10-0a4i-0090000000-a91ec03b87b7bd054a8a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 20V, Negative-QTOF | splash10-0a4i-0190000000-fcad5288840af2e38a8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 40V, Negative-QTOF | splash10-0a4l-2970000000-481901c933b24430dc26 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 10V, Positive-QTOF | splash10-0a4i-0690000000-0a12ace62666ad6ac55b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 20V, Positive-QTOF | splash10-0a4r-2920000000-45785fdd30c6b2a5c98a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 40V, Positive-QTOF | splash10-0ar0-2930000000-862356c1d6de46e75de8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 10V, Negative-QTOF | splash10-0a4i-0090000000-e382f8a0b4d1e3b6f408 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 20V, Negative-QTOF | splash10-0a4i-0690000000-67d405e924a9dbe8d1d3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xenognosin A 40V, Negative-QTOF | splash10-00kb-0900000000-744c2ae6c6f7407e9ef8 | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|