Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:19:00 UTC |
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Update date | 2018-05-28 18:33:54 UTC |
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Primary ID | FDB022748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | gamma-CEHC |
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Description | gamma-CEHC is metabolites of Vitamin E.
smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460) [HMDB] |
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CAS Number | 178167-75-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H20O3 |
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IUPAC name | 3-(2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid |
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InChI Identifier | InChI=1S/C15H20O3/c1-10-4-5-12-6-8-15(3,9-7-13(16)17)18-14(12)11(10)2/h4-5H,6-9H2,1-3H3,(H,16,17) |
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InChI Key | WTGHQIKMADLFAH-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=C2CCC(C)(CCC(O)=O)OC2=C1C |
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Average Molecular Weight | 248.3175 |
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Monoisotopic Molecular Weight | 248.141244506 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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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 | gamma-CEHC, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fc0-6890000000-9bb8b28b9dcd94df4452 | Spectrum | Predicted GC-MS | gamma-CEHC, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05dr-9432000000-4056c2b822d99b98fa27 | 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 | splash10-001i-0390000000-b666254f822f684d0f90 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2920000000-bb8603bd0385ca985211 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05r9-5900000000-5e06b4301c1de7edc79a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-1760637d9d57145e7857 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0faj-1590000000-724935d4e062ff66416d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9510000000-dd00254cf79c14fe2449 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 11212339 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 15887183 |
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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 | HMDB01931 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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