Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 11:56:44 UTC |
---|
Updated at | 2022-09-03 11:56:44 UTC |
---|
NP-MRD ID | NP0174659 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid |
---|
Description | Paxillamide belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid is found in Tapinella panuoides. Based on a literature review very few articles have been published on Paxillamide. |
---|
Structure | CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39?,40-,41?/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C42H85NO6 |
---|
Average Mass | 700.1430 Da |
---|
Monoisotopic Mass | 699.63769 Da |
---|
IUPAC Name | 2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid |
---|
Traditional Name | 2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39?,40-,41?/m0/s1 |
---|
InChI Key | CTYJERKZRBECCL-QUYCTKJBSA-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 phytoceramides. These are n-acylated 4-hydroxysphinganine. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Sphingolipids |
---|
Sub Class | Ceramides |
---|
Direct Parent | Phytoceramides |
---|
Alternative Parents | |
---|
Substituents | - N-acyl-4-hydroxysphinganine
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Primary alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | |
---|