Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 15:48:13 UTC |
---|
Updated at | 2022-09-12 15:48:13 UTC |
---|
NP-MRD ID | NP0330444 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3r,4s,5r,6s)-6-({2-[(2r,4ar)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate |
---|
Description | (2S,3R,4S,5R)-2-({2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. (3r,4s,5r,6s)-6-({2-[(2r,4ar)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate is found in Iphiona scabra. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-({2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate. |
---|
Structure | CC(=O)O[C@@H]1CO[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCCC(CO)=C3C2)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C26H40O9/c1-15(28)32-21-14-31-24(23(34-17(3)30)22(21)33-16(2)29)35-25(4,5)19-9-11-26(6)10-7-8-18(13-27)20(26)12-19/h19,21-24,27H,7-14H2,1-6H3/t19-,21-,22+,23-,24+,26-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3R,4S,5R)-2-({2-[(2R,4ar)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetic acid | Generator |
|
---|
Chemical Formula | C26H40O9 |
---|
Average Mass | 496.5970 Da |
---|
Monoisotopic Mass | 496.26723 Da |
---|
IUPAC Name | (3R,4S,5R,6S)-6-({2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate |
---|
Traditional Name | (3R,4S,5R,6S)-6-({2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@@H]1CO[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCCC(CO)=C3C2)[C@H](OC(C)=O)[C@H]1OC(C)=O |
---|
InChI Identifier | InChI=1S/C26H40O9/c1-15(28)32-21-14-31-24(23(34-17(3)30)22(21)33-16(2)29)35-25(4,5)19-9-11-26(6)10-7-8-18(13-27)20(26)12-19/h19,21-24,27H,7-14H2,1-6H3/t19-,21-,22+,23-,24+,26-/m1/s1 |
---|
InChI Key | VOZNBQLIGQEEPQ-YWSZBWRTSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- O-glycosyl compound
- Glycosyl compound
- Tricarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|