Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-05 12:00:23 UTC |
---|
Updated at | 2022-09-05 12:00:23 UTC |
---|
NP-MRD ID | NP0213121 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-methyl-1-(3-methylbut-2-en-1-yl)-9h-carbazol-2-ol |
---|
Description | Mukoenine A, also known as girinimbilol, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Mukoenine A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Mukoenine A has been detected, but not quantified in, herbs and spices. 3-methyl-1-(3-methylbut-2-en-1-yl)-9h-carbazol-2-ol is found in Murraya koenigii. This could make mukoenine a a potential biomarker for the consumption of these foods. |
---|
Structure | CC(C)=CCC1=C2NC3=CC=CC=C3C2=CC(C)=C1O InChI=1S/C18H19NO/c1-11(2)8-9-14-17-15(10-12(3)18(14)20)13-6-4-5-7-16(13)19-17/h4-8,10,19-20H,9H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
2-Hydroxy-3-methyl-1-prenylcarbazole | HMDB | 3-Methyl-1-(3-methyl-2-butenyl)-9H-carbazol-2-ol, 9ci | HMDB | Girinimbilol | HMDB |
|
---|
Chemical Formula | C18H19NO |
---|
Average Mass | 265.3496 Da |
---|
Monoisotopic Mass | 265.14666 Da |
---|
IUPAC Name | 3-methyl-1-(3-methylbut-2-en-1-yl)-9H-carbazol-2-ol |
---|
Traditional Name | 3-methyl-1-(3-methylbut-2-en-1-yl)-9H-carbazol-2-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)=CCC1=C2NC3=CC=CC=C3C2=CC(C)=C1O |
---|
InChI Identifier | InChI=1S/C18H19NO/c1-11(2)8-9-14-17-15(10-12(3)18(14)20)13-6-4-5-7-16(13)19-17/h4-8,10,19-20H,9H2,1-3H3 |
---|
InChI Key | PURITTXNCHNYEP-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indoles and derivatives |
---|
Sub Class | Carbazoles |
---|
Direct Parent | Carbazoles |
---|
Alternative Parents | |
---|
Substituents | - Carbazole
- Hydroxyindole
- Indole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|