Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 08:57:04 UTC |
---|
Updated at | 2022-09-09 08:57:04 UTC |
---|
NP-MRD ID | NP0282204 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,4s,5r)-2-{[(1r,3s,4r,5s,7s,9s,12r,14s,17r,18s,19r,21r,22s)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol |
---|
Description | (2S,3R,4S,5R)-2-{[(1R,3S,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(1R,3S,4R,5S,7S,9S,12R,14S,17R,18S,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-yl]oxy}oxane-3,4,5-triol. |
---|
Structure | C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@H]6[C@]7(C[C@@]57CC[C@]4(C)[C@H]13)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C6(C)C)O[C@@H]2C(C)(C)O InChI=1S/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28+,31-,32+,33-,34+,35-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C35H56O9 |
---|
Average Mass | 620.8240 Da |
---|
Monoisotopic Mass | 620.39243 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@H]6[C@]7(C[C@@]57CC[C@]4(C)[C@H]13)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C6(C)C)O[C@@H]2C(C)(C)O |
---|
InChI Identifier | InChI=1S/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28+,31-,32+,33-,34+,35-/m1/s1 |
---|
InChI Key | MKQCLTNEQAMHGK-FTHJTPBPSA-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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Cucurbitacin glycosides |
---|
Alternative Parents | |
---|
Substituents | - Cucurbitacin glycoside skeleton
- Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 7-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxepane
- Oxane
- Monosaccharide
- Tertiary alcohol
- Meta-dioxolane
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | |
---|