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 01:01:24 UTC |
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Update Date | 2022-03-07 03:17:44 UTC |
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HMDB ID | HMDB0060419 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxymethyl-12-methylbenz[a]anthracene |
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Description | 7-Hydroxymethyl-12-methylbenz[a]anthracene, also known as 12-methylbenz[a]anthracene-7-methanol or 7-HM-12-mba, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 7-Hydroxymethyl-12-methylbenz[a]anthracene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C2C3=CC=CC=C3C=CC2=C(CO)C2=CC=CC=C12 InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3 |
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Synonyms | Value | Source |
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12-Methylbenz[a]anthracene-7-methanol | Kegg | 7-HM-12-MBA | HMDB | 7-Hydroxymethyl-12-methylbenz(a)anthracene | HMDB |
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Chemical Formula | C20H16O |
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Average Molecular Weight | 272.3404 |
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Monoisotopic Molecular Weight | 272.120115134 |
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IUPAC Name | (12-methyltetraphen-7-yl)methanol |
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Traditional Name | (12-methyltetraphen-7-yl)methanol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C3=CC=CC=C3C=CC2=C(CO)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3 |
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InChI Key | JCBBZYDVQJQMMB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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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 | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthrene
- Anthracene
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- 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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Not Available | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 7-Hydroxymethyl-12-methylbenz[a]anthracene GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-0190000000-f9c07ad5d514c622b136 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9268000000-708b9ad4c69615da9450 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[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 - 7-Hydroxymethyl-12-methylbenz[a]anthracene 10V, Positive-QTOF | splash10-05fr-0090000000-ea61aa412c3a089b81da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 20V, Positive-QTOF | splash10-0a4i-0090000000-35100d8970909b08a52d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 40V, Positive-QTOF | splash10-056r-0290000000-fffed62d831918304e6f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 10V, Negative-QTOF | splash10-00di-0090000000-26c458b5034e6defd52d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 20V, Negative-QTOF | splash10-00dl-0090000000-7fcb9b81c9778a629975 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 40V, Negative-QTOF | splash10-0006-0090000000-db60a18e716c302849ec | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 10V, Positive-QTOF | splash10-0a4i-0090000000-dfe76081d50db8cdc800 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 20V, Positive-QTOF | splash10-0a4i-0090000000-7554661183cb5c5b0a55 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 40V, Positive-QTOF | splash10-0a4i-0090000000-3a05ccd7fad5638b5fd6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 10V, Negative-QTOF | splash10-0uk9-0090000000-291af41badeef76a2373 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 20V, Negative-QTOF | splash10-0ukc-0090000000-7124cea3d4a86b125dfe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 40V, Negative-QTOF | splash10-0fr6-0090000000-825a916d1c6541b7cd23 | 2021-10-12 | Wishart Lab | View Spectrum |
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