Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:47:29 UTC |
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Update Date | 2021-09-26 22:57:35 UTC |
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HMDB ID | HMDB0247720 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman |
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Description | 1-(aminomethyl)-3,4-dihydro-3-phenyl-1H-2-Benzopyran-5,6-diol belongs to the class of organic compounds known as 2-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 2-position. Based on a literature review a significant number of articles have been published on 1-(aminomethyl)-3,4-dihydro-3-phenyl-1H-2-Benzopyran-5,6-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,6-dihydroxy-3-phenyl-1-aminomethylisochroman is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1 InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2 |
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Synonyms | Not Available |
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Chemical Formula | C16H17NO3 |
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Average Molecular Weight | 271.316 |
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Monoisotopic Molecular Weight | 271.120843411 |
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IUPAC Name | 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol |
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Traditional Name | 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol |
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CAS Registry Number | Not Available |
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SMILES | NCC1OC(CC2=C1C=CC(O)=C2O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2 |
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InChI Key | SUHGRZPINGKYNV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-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 2-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 | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Dialkyl ether
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Primary amine
- Hydrocarbon derivative
- Organic nitrogen 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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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 | |
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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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5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1 | C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2665.1 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1 | C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2612.3 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #1 | C[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2919.4 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2698.5 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2802.7 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 3039.9 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2666.2 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2775.4 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 3054.3 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2735.8 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2750.1 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C)[Si](C)(C)C | 2870.4 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3260.7 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3249.5 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1OC(C2=CC=CC=C2)CC2=C1C=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3233.8 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3376.4 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3414.8 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3285.2 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3361.7 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3371.9 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3302.7 | Standard polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3587.1 | Semi standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3514.3 | Standard non polar | 33892256 | 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC(C1=CC=CC=C1)OC2CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3209.1 | Standard polar | 33892256 |
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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 - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (Non-derivatized) - 70eV, Positive | splash10-02a6-3930000000-afd5e1e3af8c53a9e8b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 10V, Positive-QTOF | splash10-00di-0090000000-1179472288b4abe37c23 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 20V, Positive-QTOF | splash10-0ab9-0190000000-42e0b00b534023065494 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 40V, Positive-QTOF | splash10-000f-3960000000-6182eb202bf427b2281f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 10V, Negative-QTOF | splash10-00di-0090000000-709281ec1f41d7419e20 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 20V, Negative-QTOF | splash10-00di-0290000000-585427409f62d0acf0db | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman 40V, Negative-QTOF | splash10-004i-9620000000-65c55d61595b230df5d3 | 2021-10-12 | Wishart Lab | View Spectrum |
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