Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 23:11:32 UTC |
---|
Update Date | 2016-11-09 01:18:19 UTC |
---|
Accession Number | CHEM026714 |
---|
Identification |
---|
Common Name | Capsianoside III |
---|
Class | Small Molecule |
---|
Description | Capsianoside III is found in fruits. Capsianoside III is a constituent of fruits of Capsicum annuum |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
Capsianside III | HMDB |
|
---|
Chemical Formula | C50H84O26 |
---|
Average Molecular Mass | 1101.186 g/mol |
---|
Monoisotopic Mass | 1100.525 g/mol |
---|
CAS Registry Number | 121961-81-7 |
---|
IUPAC Name | 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol |
---|
Traditional Name | 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol |
---|
SMILES | CC1OC(OCC2OC(OC3C(O)C(O)C(CO)OC3OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2O)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11-,23-15+,24-14+ |
---|
InChI Key | AKJRMUURRHAKDT-DRPMNEMASA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene glycosides |
---|
Direct Parent | Diterpene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Diterpene glycoside
- Oligosaccharide
- Diterpenoid
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Oxane
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0730-4201404904-2691addfec1fb1dc2a09 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02di-0312707903-89771706c2dbd55d44e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02di-3802908702-160bc1fed7725a324f24 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-005a-9501005413-49dcc51c1411c6235921 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01u0-6902201302-6acb842730dd0d5c6006 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3914102101-1336de5ed01c305b2d87 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-1922603801-5ae9854370ac1ac3c849 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-0960302201-cd69b4a4d4671992eb66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052s-7901000101-ab90d8d4e0f40dfbb6c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000200102-d8ec4223fa0840231cd5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05bp-9100000102-a87312fffe5b29de2e20 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00vi-9300307302-493f8a0180abdda0f4df | 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 | HMDB0031891 |
---|
FooDB ID | FDB008576 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | C00055454 |
---|
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 | 131751201 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|