Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:27 UTC |
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Update date | 2019-11-26 03:04:32 UTC |
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Primary ID | FDB011088 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol |
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Description | 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, also known as vanillyl glycol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol has been detected, but not quantified in, herbs and spices. This could make 3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol. |
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CAS Number | 220006-74-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H14O4 |
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IUPAC name | 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol |
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InChI Identifier | InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3 |
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InChI Key | QGFJORGLNPWXMK-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=CC(CC(O)CO)=C1 |
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Average Molecular Weight | 198.2158 |
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Monoisotopic Molecular Weight | 198.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- 1,2-diol
- Secondary alcohol
- Ether
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00m0-3900000000-46917e23db94a713cbd6 | Spectrum | Predicted GC-MS | 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fft-8219200000-2258dd017e1666c76e34 | Spectrum | Predicted GC-MS | 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000t-0900000000-1facd880112114639a0c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ej-1900000000-5747cdcba805aabd27ce | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06y9-4900000000-0bbe834aa67af78eb931 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-42a6196302ed5c3350bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00mk-1900000000-b8c59f79f4e7b986b8f9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-7900000000-e9d800b160cebdbbc0c5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-0900000000-4427719efcb5eb4f9cf1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-0900000000-5cee371f1fd0d8bec99c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-3900000000-0ba556a0ea7ee6af1c86 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-059b-1900000000-f36b0d67f254dda2d503 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1900000000-58c727da3b38c28e3a48 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-6900000000-6cda2025a9897e2f5560 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 141911 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 161566 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33093 |
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CRC / DFC (Dictionary of Food Compounds) ID | FYO66-C:FYQ23-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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