Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:35:41 UTC |
---|
Update Date | 2022-03-07 02:52:29 UTC |
---|
HMDB ID | HMDB0030247 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Oxynarcotine |
---|
Description | Oxynarcotine, also known as nornarceine, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Oxynarcotine. |
---|
Structure | CNCCC1=CC2=C(OCO2)C(OC)=C1CC(=O)C1=C(C(O)=O)C(OC)=C(OC)C=C1 InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26) |
---|
Synonyms | Value | Source |
---|
Nornarceine | HMDB | 2,3-Dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoate | HMDB |
|
---|
Chemical Formula | C22H25NO8 |
---|
Average Molecular Weight | 431.4358 |
---|
Monoisotopic Molecular Weight | 431.158016781 |
---|
IUPAC Name | 2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid |
---|
Traditional Name | 2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid |
---|
CAS Registry Number | 483-89-6 |
---|
SMILES | CNCCC1=CC2=C(OCO2)C(OC)=C1CC(=O)C1=C(C(O)=O)C(OC)=C(OC)C=C1 |
---|
InChI Identifier | InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26) |
---|
InChI Key | GLKPKUBRBLNOSC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Stilbenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Stilbenes |
---|
Alternative Parents | |
---|
Substituents | - Stilbene
- Alkyl-phenylketone
- M-methoxybenzoic acid or derivatives
- O-methoxybenzoic acid or derivatives
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzodioxole
- Benzoic acid or derivatives
- Benzoic acid
- Phenethylamine
- Phenylketone
- Anisole
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Monocyclic benzene moiety
- Amino acid
- Ketone
- Amino acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Acetal
- Ether
- Secondary aliphatic amine
- Carboxylic acid
- Carboxylic acid derivative
- Secondary amine
- Organic oxide
- Amine
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- 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 | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 229 °C | 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 |
---|
Oxynarcotine,1TMS,isomer #1 | CNCCC1=CC2=C(OCO2)C(OC)=C1CC(=O)C1=CC=C(OC)C(OC)=C1C(=O)O[Si](C)(C)C | 3300.4 | Semi standard non polar | 33892256 | Oxynarcotine,1TMS,isomer #2 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O)=C1OC | 3512.4 | Semi standard non polar | 33892256 | Oxynarcotine,2TMS,isomer #1 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O[Si](C)(C)C)=C1OC | 3452.6 | Semi standard non polar | 33892256 | Oxynarcotine,2TMS,isomer #1 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O[Si](C)(C)C)=C1OC | 3473.4 | Standard non polar | 33892256 | Oxynarcotine,1TBDMS,isomer #1 | CNCCC1=CC2=C(OCO2)C(OC)=C1CC(=O)C1=CC=C(OC)C(OC)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3508.5 | Semi standard non polar | 33892256 | Oxynarcotine,1TBDMS,isomer #2 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O)=C1OC | 3708.9 | Semi standard non polar | 33892256 | Oxynarcotine,2TBDMS,isomer #1 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC | 3828.6 | Semi standard non polar | 33892256 | Oxynarcotine,2TBDMS,isomer #1 | COC1=CC=C(C(=O)CC2=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C3OCOC3=C2OC)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC | 3852.6 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Oxynarcotine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-8391300000-3dd60d9c8ab01a125b94 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxynarcotine GC-MS (1 TMS) - 70eV, Positive | splash10-001l-9280600000-5c4afe3089cca2779de2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxynarcotine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxynarcotine GC-MS ("Oxynarcotine,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 10V, Positive-QTOF | splash10-01q9-0003900000-eda259411fafd8d644ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 20V, Positive-QTOF | splash10-0lzc-1249500000-903692b900c9f88a0643 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 40V, Positive-QTOF | splash10-0596-1839000000-59ecc73b5477689046d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 10V, Negative-QTOF | splash10-001r-0006900000-477992f445951ed2a782 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 20V, Negative-QTOF | splash10-00dr-0019200000-d89456dacba95072fd92 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 40V, Negative-QTOF | splash10-00e9-0219000000-650d0dda086c657b5ce4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 10V, Negative-QTOF | splash10-001i-0002900000-ff8e720bb50d0c49ea9c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 20V, Negative-QTOF | splash10-0zni-0349600000-bdf75477862e52289cc2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 40V, Negative-QTOF | splash10-0kac-1938200000-0aaacdcc480d9b182f95 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 10V, Positive-QTOF | splash10-0f89-0001900000-9a444d281df4da2ad4b1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 20V, Positive-QTOF | splash10-0a4i-0219200000-a46e7ac253507e02e758 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxynarcotine 40V, Positive-QTOF | splash10-0kbo-0639000000-f790c7ae70ff808feb3d | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
|
---|