Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:25:55 UTC |
---|
Update Date | 2021-09-26 22:51:53 UTC |
---|
HMDB ID | HMDB0244261 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 1'-Hydroxybufuralol |
---|
Description | 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1'-hydroxybufuralol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1'-Hydroxybufuralol 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. |
---|
Structure | CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C InChI=1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
Ro 03-7410, (+)-isomer | MeSH | Ro 03-7410, (+-)-isomer | MeSH | Ro 03-7410, (-)-isomer | MeSH |
|
---|
Chemical Formula | C16H23NO3 |
---|
Average Molecular Weight | 277.364 |
---|
Monoisotopic Molecular Weight | 277.167793605 |
---|
IUPAC Name | 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol |
---|
Traditional Name | 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C |
---|
InChI Identifier | InChI=1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3 |
---|
InChI Key | GTYMTYBCXVOBBB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzofurans |
---|
Alternative Parents | |
---|
Substituents | - Benzofuran
- Aralkylamine
- Benzenoid
- Furan
- Heteroaromatic compound
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Secondary amine
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Aromatic alcohol
- Amine
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
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 |
---|
1'-Hydroxybufuralol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2 | 2403.2 | Semi standard non polar | 33892256 | 1'-Hydroxybufuralol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2 | 2454.1 | Standard non polar | 33892256 | 1'-Hydroxybufuralol,3TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2 | 2472.1 | Standard polar | 33892256 | 1'-Hydroxybufuralol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2 | 3060.5 | Semi standard non polar | 33892256 | 1'-Hydroxybufuralol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2 | 3017.5 | Standard non polar | 33892256 | 1'-Hydroxybufuralol,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2 | 2770.2 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (Non-derivatized) - 70eV, Positive | splash10-022l-9680000000-37a18337b6e3ff2eb110 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 10V, Positive-QTOF | splash10-0umi-0090000000-1f528d04ce20428f6018 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 20V, Positive-QTOF | splash10-0udi-0090000000-0bc13d1f34eeceda2477 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 40V, Positive-QTOF | splash10-0a4i-9300000000-455479428865a087e604 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 10V, Negative-QTOF | splash10-004i-0090000000-de147f2780225dc3629a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 20V, Negative-QTOF | splash10-02tc-1930000000-be821df4bd254295163f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 40V, Negative-QTOF | splash10-00kf-1900000000-b17d361358fc9c57b32f | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|