Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:59 UTC |
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Update date | 2019-11-26 03:06:10 UTC |
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Primary ID | FDB012096 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glyceollin I |
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Description | Isopentyl mercaptan, also known as 2-methyl-4-butanethiol or fema 3858, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Isopentyl mercaptan is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopentyl mercaptan is a glue and onion tasting compound. Isopentyl mercaptan has been detected, but not quantified in, alcoholic beverages. This could make isopentyl mercaptan a potential biomarker for the consumption of these foods. |
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CAS Number | 57103-57-8 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Mercapto-3-methylbutane | HMDB | 2-Methyl-4-butanethiol | HMDB | 3-Methyl-1-butanethiol | HMDB | 3-Methyl-1-butylthiol | HMDB | 3-Methylbutane-1-thiol | HMDB | 3-Methylbutanethiol | HMDB | FEMA 3858 | HMDB | Isoamyl mercaptan | HMDB | Isoamyl sulfhydrate | HMDB | Isoamyl thioalcohol | HMDB | Isoamylthiol | HMDB | Isopentanethiol | HMDB | Thioisoamyl alcohol | HMDB | rac-Glyceollin I | ChEMBL, HMDB | (-) - Glyceollin I | HMDB | (-)-Glyceollin I | HMDB | 2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-H][1]benzopyran-6a,9(11ah)-diol, 9ci | HMDB | Glyceollin | HMDB | Glyceollin I | MeSH | (-) - glyceollin I | biospider | 2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-h][1]benzopyran-6a,9(11aH)-diol, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C20H18O5 |
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IUPAC name | 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol |
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InChI Identifier | InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3 |
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InChI Key | YIFYYPKWOQSCRI-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1 |
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Average Molecular Weight | 338.3539 |
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Monoisotopic Molecular Weight | 338.115423686 |
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Classification |
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Description | belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 71.00%; H 5.36%; O 23.64% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-1729000000-509c3c88ec1754df6c4a | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00xr-9504700000-aaaddd9634462f5876d2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1009000000-7da7b6353a3bf7f2ada4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2049000000-855330d2cec507834ce0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kg-9110000000-8a0d1442e4b4f3322f0f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1009000000-7da7b6353a3bf7f2ada4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2049000000-855330d2cec507834ce0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kg-9110000000-8a0d1442e4b4f3322f0f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-37c5e7045763865109d4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0019000000-4f535f09f63f7d0c1030 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1091000000-7a0481b012fd7d6d95ca | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-37c5e7045763865109d4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0019000000-4f535f09f63f7d0c1030 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1091000000-7a0481b012fd7d6d95ca | JSpectraViewer |
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External Links |
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ChemSpider ID | 3673310 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01701 |
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Pubchem Compound ID | 4475100 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16470 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33901 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDC95-H:HDC95-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | GLYCEOLLIN-I |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002530 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | nematicide | 25491 | A substance used to destroy pests of the phylum Nematoda (roundworms). | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | phytoalexin | 26115 | A toxin made by a plant that acts against an organism attacking it. | DUKE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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