Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:02:01 UTC |
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Update Date | 2016-11-09 01:18:17 UTC |
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Accession Number | CHEM026517 |
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Identification |
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Common Name | 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol |
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Class | Small Molecule |
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Description | 2,10-di-(gamma,gamma-dimethylallyl)-glycinol is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 2,10-di-(gamma,gamma-dimethylallyl)-glycinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,10-di-(gamma,gamma-dimethylallyl)-glycinol can be found in lima bean, which makes 2,10-di-(gamma,gamma-dimethylallyl)-glycinol a potential biomarker for the consumption of this food product. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2,10-Di-(g,g-dimethylallyl)-glycinol | Generator | 2,10-Di-(γ,γ-dimethylallyl)-glycinol | Generator |
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Chemical Formula | C25H28O5 |
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Average Molecular Mass | 408.487 g/mol |
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Monoisotopic Mass | 408.194 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol |
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Traditional Name | (1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol |
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SMILES | [H][C@@]12OC3=C(C=CC(O)=C3CC=C(C)C)[C@]1(O)COC1=C2C=C(CC=C(C)C)C(O)=C1 |
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InChI Identifier | InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1 |
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InChI Key | ZAAKSBRPXNODLV-LOSJGSFVSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | |
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Substituents | - Pterocarpan
- Isoflavanol
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Polyol
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-0905500000-c9587da4f7b31fd4c131 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pvi-2519100000-8e5ebe405849eb713983 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0690-6900000000-f9f127c73c436a38948d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-2713c530135a1bf22eab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0146900000-eb215b40ba1128ee8005 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-0952000000-c05daaca46a3e7bd2226 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-0005900000-055193a12056776bb4fe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pba-0069400000-119e59235ab669e34a14 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l2-5159000000-d1d62dc7cda47ac9f911 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-4232e56e7795651b99e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0003900000-872707c0a24675370966 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3966000000-0f022add9ec37cad8ae7 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB008010 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 10341413 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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