Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 23:56:32 UTC |
---|
Updated at | 2022-09-09 23:56:32 UTC |
---|
NP-MRD ID | NP0292415 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 11-[3-(5-bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
---|
Description | 11-[3-(5-Bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 11-[3-(5-bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoic acid. |
---|
Structure | OC(CCCCCCCC(O)=O)C=CC1OC1CC=CC#CBr InChI=1S/C18H25BrO4/c19-14-8-4-6-10-16-17(23-16)13-12-15(20)9-5-2-1-3-7-11-18(21)22/h4,6,12-13,15-17,20H,1-3,5,7,9-11H2,(H,21,22) |
---|
Synonyms | Value | Source |
---|
11-[3-(5-Bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoate | Generator |
|
---|
Chemical Formula | C18H25BrO4 |
---|
Average Mass | 385.2980 Da |
---|
Monoisotopic Mass | 384.09362 Da |
---|
IUPAC Name | 11-[3-(5-bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
---|
Traditional Name | 11-[3-(5-bromopent-2-en-4-yn-1-yl)oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC(CCCCCCCC(O)=O)C=CC1OC1CC=CC#CBr |
---|
InChI Identifier | InChI=1S/C18H25BrO4/c19-14-8-4-6-10-16-17(23-16)13-12-15(20)9-5-2-1-3-7-11-18(21)22/h4,6,12-13,15-17,20H,1-3,5,7,9-11H2,(H,21,22) |
---|
InChI Key | WYIAGFGZYFISHV-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Long-chain fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Long-chain fatty acid
- Epoxy fatty acid
- Halogenated fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Haloacetylene or derivatives
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 | |
---|