Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:41:26 UTC |
---|
Update Date | 2023-02-21 17:19:57 UTC |
---|
HMDB ID | HMDB0031172 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Formyl-6-hydroxyindole |
---|
Description | 3-Formyl-6-hydroxyindole belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on 3-Formyl-6-hydroxyindole. |
---|
Structure | OC1=CC2=C(C=C1)C(C=O)=CN2 InChI=1S/C9H7NO2/c11-5-6-4-10-9-3-7(12)1-2-8(6)9/h1-5,10,12H |
---|
Synonyms | Not Available |
---|
Chemical Formula | C9H7NO2 |
---|
Average Molecular Weight | 161.1574 |
---|
Monoisotopic Molecular Weight | 161.047678473 |
---|
IUPAC Name | 6-hydroxy-1H-indole-3-carbaldehyde |
---|
Traditional Name | 6-hydroxy-1H-indole-3-carbaldehyde |
---|
CAS Registry Number | 192184-71-7 |
---|
SMILES | OC1=CC2=C(C=C1)C(C=O)=CN2 |
---|
InChI Identifier | InChI=1S/C9H7NO2/c11-5-6-4-10-9-3-7(12)1-2-8(6)9/h1-5,10,12H |
---|
InChI Key | FAFBOYSDWMRMLQ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indoles and derivatives |
---|
Sub Class | Hydroxyindoles |
---|
Direct Parent | Hydroxyindoles |
---|
Alternative Parents | |
---|
Substituents | - Hydroxyindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Vinylogous amide
- Heteroaromatic compound
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aldehyde
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 |
---|
3-Formyl-6-hydroxyindole,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(C=O)=C[NH]C2=C1 | 2006.1 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,1TMS,isomer #2 | C[Si](C)(C)N1C=C(C=O)C2=CC=C(O)C=C21 | 2036.3 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(C=O)=CN([Si](C)(C)C)C2=C1 | 2138.4 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(C=O)=CN([Si](C)(C)C)C2=C1 | 2119.3 | Standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(C=O)=C[NH]C2=C1 | 2249.0 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(C=O)C2=CC=C(O)C=C21 | 2271.9 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(C=O)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 2517.5 | Semi standard non polar | 33892256 | 3-Formyl-6-hydroxyindole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(C=O)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 2494.0 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Formyl-6-hydroxyindole GC-MS (Non-derivatized) - 70eV, Positive | splash10-01q9-0900000000-afcc9517f62d2cfc4374 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Formyl-6-hydroxyindole GC-MS (1 TMS) - 70eV, Positive | splash10-02mi-5940000000-6032193dcc9f4fc68ba6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Formyl-6-hydroxyindole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Formyl-6-hydroxyindole 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-Formyl-6-hydroxyindole 10V, Positive-QTOF | splash10-03di-0900000000-acdb0fcdeb950671b00f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 20V, Positive-QTOF | splash10-03di-0900000000-7b9af0252d6d0bf25c60 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 40V, Positive-QTOF | splash10-000x-1900000000-bfe1c39ff55abc17991a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 10V, Negative-QTOF | splash10-03di-0900000000-6582058ea8986be43c6f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 20V, Negative-QTOF | splash10-03di-0900000000-a46064e1a44256e77275 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 40V, Negative-QTOF | splash10-01qc-2900000000-d974809351ac728e75f4 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 10V, Positive-QTOF | splash10-03di-0900000000-e754899e81d7b57dc135 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 20V, Positive-QTOF | splash10-03dl-0900000000-2648b682a1fc58ccbb54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 40V, Positive-QTOF | splash10-0lec-6900000000-fb981c9151196dbffb05 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 10V, Negative-QTOF | splash10-03di-0900000000-6398a478231997ace291 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 20V, Negative-QTOF | splash10-001i-0900000000-b4fe14c5f6dbbd96406d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Formyl-6-hydroxyindole 40V, Negative-QTOF | splash10-0kai-1900000000-f4dff65266bfec926015 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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 |
|
---|