Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2009-07-25 00:11:57 UTC |
---|
Update Date | 2023-02-21 17:17:53 UTC |
---|
HMDB ID | HMDB0013030 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Noradrenochrome |
---|
Description | Noradrenochrome belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on Noradrenochrome. |
---|
Structure | InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1,8,12H,2-3H2 |
---|
Synonyms | Value | Source |
---|
5,6-dioxo-2,3,5,6-tetrahydro-3-Hydroxyindole | HMDB | 5,6-dioxo-2,3,5,6-tetrahydro-3-Indolol | HMDB | AdChr | HMDB | Noradrenochrome O-quinone | HMDB | Noradrenochrome oxidised | HMDB | Cyclized norepinephrine ortho-quinone | MeSH |
|
---|
Chemical Formula | C8H7NO3 |
---|
Average Molecular Weight | 165.1461 |
---|
Monoisotopic Molecular Weight | 165.042593095 |
---|
IUPAC Name | 3-hydroxy-3,5,6,7-tetrahydro-2H-indole-5,6-dione |
---|
Traditional Name | 3-hydroxy-3,7-dihydro-2H-indole-5,6-dione |
---|
CAS Registry Number | 490-89-1 |
---|
SMILES | OC1CN=C2CC(=O)C(=O)C=C12 |
---|
InChI Identifier | InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1,8,12H,2-3H2 |
---|
InChI Key | PTQNKGWWIYGAAE-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indoles and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Indoles and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Indole or derivatives
- Cyclohexenone
- Pyrroline
- Ketimine
- Ketone
- Secondary alcohol
- Cyclic ketone
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Imine
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 |
---|
Noradrenochrome,1TMS,isomer #1 | C[Si](C)(C)OC1CN=C2CC(=O)C(=O)C=C21 | 1841.3 | Semi standard non polar | 33892256 | Noradrenochrome,1TMS,isomer #2 | C[Si](C)(C)OC1=CC2=NCC(O)C2=CC1=O | 1913.4 | Semi standard non polar | 33892256 | Noradrenochrome,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C)C2=CC1=O | 1966.6 | Semi standard non polar | 33892256 | Noradrenochrome,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C)C2=CC1=O | 1723.3 | Standard non polar | 33892256 | Noradrenochrome,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C)C2=CC1=O | 3042.6 | Standard polar | 33892256 | Noradrenochrome,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CN=C2CC(=O)C(=O)C=C21 | 2072.3 | Semi standard non polar | 33892256 | Noradrenochrome,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC2=NCC(O)C2=CC1=O | 2156.8 | Semi standard non polar | 33892256 | Noradrenochrome,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C(C)(C)C)C2=CC1=O | 2434.8 | Semi standard non polar | 33892256 | Noradrenochrome,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C(C)(C)C)C2=CC1=O | 2135.7 | Standard non polar | 33892256 | Noradrenochrome,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=NCC(O[Si](C)(C)C(C)(C)C)C2=CC1=O | 3306.2 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Noradrenochrome GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fs-8900000000-b8bf972fa7b384c177cb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Noradrenochrome GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-9640000000-94e5729c119b4f33b4fa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Noradrenochrome GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Noradrenochrome 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 - Noradrenochrome 10V, Positive-QTOF | splash10-014i-0900000000-54a88fc5ae849b3139fc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 20V, Positive-QTOF | splash10-00kb-0900000000-02b253c9f61c98665071 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 40V, Positive-QTOF | splash10-0aou-9400000000-78972a8172f41ceb21b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 10V, Negative-QTOF | splash10-03di-0900000000-f11f49deb557d5d11503 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 20V, Negative-QTOF | splash10-03di-0900000000-ac348f2387aeffb9e929 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 40V, Negative-QTOF | splash10-0a59-4900000000-1ff5a9799f5463f14220 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 10V, Negative-QTOF | splash10-03di-0900000000-65490e650f013cfe115e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 20V, Negative-QTOF | splash10-03di-0900000000-b87e3a72f8a872d73e25 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 40V, Negative-QTOF | splash10-0ac3-2900000000-5912cbe5d2d9cc0a8324 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 10V, Positive-QTOF | splash10-014i-0900000000-9505c7726be7ea1b51d6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 20V, Positive-QTOF | splash10-014i-0900000000-d1deaf55837d69fc7853 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Noradrenochrome 40V, Positive-QTOF | splash10-052f-9500000000-d0f6a26748f4650d9c0d | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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 |
|
---|