Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 01:26:35 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0060517 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene |
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Description | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene, also known as trans-dmba-3,4-dihydrodiol, belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C2C=CC3=C(C=C[C@H](O)[C@H]3O)C2=C(C)C2=CC=CC=C12 InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 |
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Synonyms | Value | Source |
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trans-DMBA-3,4-dihydrodiol | Kegg |
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Chemical Formula | C20H18O2 |
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Average Molecular Weight | 290.3557 |
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Monoisotopic Molecular Weight | 290.13067982 |
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IUPAC Name | (3S,4S)-7,12-dimethyl-3,4-dihydrotetraphene-3,4-diol |
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Traditional Name | (3S,4S)-7,12-dimethyl-3,4-dihydrotetraphene-3,4-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C=CC3=C(C=C[C@H](O)[C@H]3O)C2=C(C)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 |
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InChI Key | YZIIKMBFHLJAFT-ICSRJNTNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Phenanthrols |
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Direct Parent | Phenanthrols |
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Alternative Parents | |
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Substituents | - Phenanthrol
- Anthracene
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,1TMS,isomer #1 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O[Si](C)(C)C)[C@@H](O)C3=CC=C12 | 3031.0 | Semi standard non polar | 33892256 | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,1TMS,isomer #2 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O)[C@@H](O[Si](C)(C)C)C3=CC=C12 | 2986.3 | Semi standard non polar | 33892256 | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,2TMS,isomer #1 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C3=CC=C12 | 2947.8 | Semi standard non polar | 33892256 | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,1TBDMS,isomer #1 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C3=CC=C12 | 3217.6 | Semi standard non polar | 33892256 | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,1TBDMS,isomer #2 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC=C12 | 3187.6 | Semi standard non polar | 33892256 | trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene,2TBDMS,isomer #1 | CC1=C2C=CC=CC2=C(C)C2=C3C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC=C12 | 3348.1 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene GC-MS (Non-derivatized) - 70eV, Positive | splash10-08mi-0090000000-8a0befd1db0c6609edc1 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene GC-MS (2 TMS) - 70eV, Positive | splash10-01ba-5009300000-7f9e2570d5488522b868 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 10V, Positive-QTOF | splash10-0006-0090000000-c698bbac912884720033 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 20V, Positive-QTOF | splash10-06r6-0090000000-5124a7412bb55908277c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 40V, Positive-QTOF | splash10-1029-0190000000-aaba1154bc60c670e183 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 10V, Negative-QTOF | splash10-000i-0090000000-f12b2d0d9279d10da32b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 20V, Negative-QTOF | splash10-000i-0090000000-b8bd2cd25f6d727310c2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 40V, Negative-QTOF | splash10-024r-1090000000-35537bdb8ef5014ec034 | 2017-10-06 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C19490 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 156317 |
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PDB ID | Not Available |
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ChEBI ID | 82518 |
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Food Biomarker Ontology | Not Available |
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VMH ID | M03032 |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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