| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 05:04:19 UTC |
|---|
| Update Date | 2016-11-09 01:21:09 UTC |
|---|
| Accession Number | CHEM034625 |
|---|
| Identification |
|---|
| Common Name | Torvoside A |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Torvoside a | MeSH |
|
|---|
| Chemical Formula | C45H76O18 |
|---|
| Average Molecular Mass | 905.074 g/mol |
|---|
| Monoisotopic Mass | 904.503 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-6-methyloxane-3,4,5-triol |
|---|
| Traditional Name | 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-6-methyloxane-3,4,5-triol |
|---|
| SMILES | CC(CCC1(O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O |
|---|
| InChI Identifier | InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3 |
|---|
| InChI Key | YZMXYCYONPBBDJ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroidal glycosides |
|---|
| Direct Parent | Steroidal saponins |
|---|
| Alternative Parents | |
|---|
| Substituents | - Steroidal saponin
- Furostane-skeleton
- Diterpene glycoside
- 22-hydroxysteroid
- Diterpenoid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Terpene glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Fatty acyl
- Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06re-0110162951-97352659f3e0dc080f76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ot-0320593600-77e5bcdedf7d1c3feba2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-2711695320-ff1c72952423b727da5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-114u-2700146956-a85cf62b5871225c1424 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-4901146540-89c494d0e44c82392109 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-8800219000-9d6fd19151ef4119c8c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-0100010988-6f6c5208421eee2f7ba5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-1303250901-a2475faef119e1fcd776 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-9400401410-dae782c0f9a36041fe0d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0100000029-5543189c8ecf97f76a9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udl-9400000655-8bbf821c707b0f97c9d1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9200011220-e95fae293b27d0ee01e1 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00019213 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 102444965 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
