Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2009-04-06 16:20:06 UTC |
---|
Update Date | 2023-02-21 17:17:41 UTC |
---|
HMDB ID | HMDB0012153 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3,4-Dihydroxybenzylamine |
---|
Description | 3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia. |
---|
Structure | InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2 |
---|
Synonyms | Value | Source |
---|
4-(Aminomethyl)-1,2-benzenediol | HMDB | 4-(Aminomethyl)pyrocatechol hydrobromide | HMDB | 3,4-Dihydroxybenzylamine hydrobromide | MeSH, HMDB | 3,4-Dihydroxybenzylamine hydrochloride | MeSH, HMDB | 3,4-Dihydroxybenzylamine | MeSH |
|
---|
Chemical Formula | C7H9NO2 |
---|
Average Molecular Weight | 139.1519 |
---|
Monoisotopic Molecular Weight | 139.063328537 |
---|
IUPAC Name | 4-(aminomethyl)benzene-1,2-diol |
---|
Traditional Name | 3,4-dihydroxybenzylamine |
---|
CAS Registry Number | 37491-68-2 |
---|
SMILES | NCC1=CC=C(O)C(O)=C1 |
---|
InChI Identifier | InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2 |
---|
InChI Key | YFMPSMITLLBENU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Benzenediols |
---|
Direct Parent | Catechols |
---|
Alternative Parents | |
---|
Substituents | - Benzylamine
- Catechol
- Phenylmethylamine
- Aralkylamine
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Organic nitrogen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3,4-Dihydroxybenzylamine,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN)C=C1O | 1541.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(CN)=CC=C1O | 1532.7 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,1TMS,isomer #3 | C[Si](C)(C)NCC1=CC=C(O)C(O)=C1 | 1823.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN)C=C1O[Si](C)(C)C | 1597.0 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TMS,isomer #2 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O)=C1 | 1725.9 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TMS,isomer #3 | C[Si](C)(C)NCC1=CC=C(O)C(O[Si](C)(C)C)=C1 | 1722.2 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TMS,isomer #4 | C[Si](C)(C)N(CC1=CC=C(O)C(O)=C1)[Si](C)(C)C | 1942.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #1 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 1772.0 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #1 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 1759.8 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #1 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 1777.6 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O | 1913.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O | 1920.6 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O | 1864.7 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O | 1898.1 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O | 1924.5 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O | 1894.2 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 1962.0 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 1887.0 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 1744.2 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN)C=C1O | 1825.1 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CN)=CC=C1O | 1807.8 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O)C(O)=C1 | 2028.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN)C=C1O[Si](C)(C)C(C)(C)C | 2125.2 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1 | 2225.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2193.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C | 2359.8 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2456.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2409.5 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2202.1 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O | 2599.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O | 2534.5 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O | 2223.0 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O | 2583.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O | 2556.7 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O | 2240.9 | Standard polar | 33892256 | 3,4-Dihydroxybenzylamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2843.3 | Semi standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2644.6 | Standard non polar | 33892256 | 3,4-Dihydroxybenzylamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2231.6 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) | splash10-0v4i-1895000000-17fe3f72ca5626566a5b | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (4 TMS) | splash10-00di-1943200000-7e877068d51120c0bc8a | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) | splash10-0v4i-1895000000-17fe3f72ca5626566a5b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) | splash10-00di-1943200000-7e877068d51120c0bc8a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2900000000-d832e8a8aed3df2e3f0d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine GC-MS (2 TMS) - 70eV, Positive | splash10-00xr-9570000000-a4c90864a7bd7b5594c4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxybenzylamine 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Positive-QTOF | splash10-006x-0900000000-6ba4530eaf146a3cb2de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Positive-QTOF | splash10-00di-2900000000-353cda34c3fb2af030d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Positive-QTOF | splash10-0gi1-9200000000-f84c60dd7e155912a06e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Negative-QTOF | splash10-000i-0900000000-9691fe2b85b62d0ab599 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Negative-QTOF | splash10-000i-1900000000-0a540f4ed71782ecb27b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Negative-QTOF | splash10-0a4l-9600000000-8c1cb6610b7d7d7d274f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Positive-QTOF | splash10-00di-1900000000-b74182e9a1455bf5aeee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Positive-QTOF | splash10-00di-3900000000-a3272e9d97e12a96017b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Positive-QTOF | splash10-0gb9-9000000000-c74c6629e19a8fa3656f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 10V, Negative-QTOF | splash10-000i-0900000000-bcdad9cc7013b3dbe2ed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 20V, Negative-QTOF | splash10-000i-1900000000-aeaf19f22da0179f796f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzylamine 40V, Negative-QTOF | splash10-00kf-9100000000-55d3a3ea77162b4a9ee5 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
|
---|