Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-10 06:33:53 UTC |
---|
Updated at | 2022-09-10 06:33:54 UTC |
---|
NP-MRD ID | NP0296772 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2r)-3-amino-2-hydroxy-n-{2-[(s)-methanesulfinyl]ethyl}propanimidic acid |
---|
Description | (2R)-3-amino-2-hydroxy-N-{2-[(S)-methanesulfinyl]ethyl}propanimidic acid belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). (2r)-3-amino-2-hydroxy-n-{2-[(s)-methanesulfinyl]ethyl}propanimidic acid is found in Smilax china. Based on a literature review very few articles have been published on (2R)-3-amino-2-hydroxy-N-{2-[(S)-methanesulfinyl]ethyl}propanimidic acid. |
---|
Structure | C[S@+]([O-])CCN=C(O)[C@H](O)CN InChI=1S/C6H14N2O3S/c1-12(11)3-2-8-6(10)5(9)4-7/h5,9H,2-4,7H2,1H3,(H,8,10)/t5-,12+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(2R)-3-Amino-2-hydroxy-N-{2-[(S)-methanesulfinyl]ethyl}propanimidate | Generator | (2R)-3-Amino-2-hydroxy-N-{2-[(S)-methanesulphinyl]ethyl}propanimidate | Generator | (2R)-3-Amino-2-hydroxy-N-{2-[(S)-methanesulphinyl]ethyl}propanimidic acid | Generator |
|
---|
Chemical Formula | C6H14N2O3S |
---|
Average Mass | 194.2500 Da |
---|
Monoisotopic Mass | 194.07251 Da |
---|
IUPAC Name | (2R)-3-amino-2-hydroxy-N-{2-[(S)-methanesulfinyl]ethyl}propanimidic acid |
---|
Traditional Name | (2R)-3-amino-2-hydroxy-N-{2-[(S)-methanesulfinyl]ethyl}propanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[S@+]([O-])CCN=C(O)[C@H](O)CN |
---|
InChI Identifier | InChI=1S/C6H14N2O3S/c1-12(11)3-2-8-6(10)5(9)4-7/h5,9H,2-4,7H2,1H3,(H,8,10)/t5-,12+/m1/s1 |
---|
InChI Key | LIXIGMFHHIXHET-KQDJYFMNSA-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 sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organosulfur compounds |
---|
Class | Sulfoxides |
---|
Sub Class | Not Available |
---|
Direct Parent | Sulfoxides |
---|
Alternative Parents | |
---|
Substituents | - Secondary alcohol
- Sulfoxide
- Carboximidic acid
- Carboximidic acid derivative
- Sulfinyl compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic 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 | |
---|