Common Name |
Vinaginsenoside R17
Description |
Vinaginsenoside R18 is found in tea. Vinaginsenoside R18 is a constituent of Panax vietnamensis (Vietnamese ginseng).Vinaginsenoside R17 belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated.
Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB34398 (Vinaginsenoside R17)
Synonyms |
Not Available
Chemical Formlia |
C47H80O17
Average Molecliar Weight |
917.1279
Monoisotopic Molecliar Weight |
916.539551134
IUPAC Name |
2-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name |
2-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number |
226712-39-6
SMILES |
CC(C)=CCCC(C)(OC1OCC(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier |
InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-40-37(57)32(52)25(51)21-59-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-41-38(58)35(55)33(53)26(19-48)60-41/h10,23-42,48-58H,9,11-21H2,1-8H3
InChI Key |
SDGBHJVMUHVFOC-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as triterpenoids. These are terpene moleclies containing six isoprene units.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Lipids and lipid-like moleclies
Sub Class |
Prenol lipids
Direct Parent |
Triterpenoids
Alternative Parents |
Steroidal glycosides
12-hydroxysteroids
O-glycosyl compounds
Disaccharides
Oxanes
Secondary alcohols
Cyclic alcohols and derivatives
Polyols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
Substituents |
Triterpenoid
Steroidal glycoside
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound
Molecliar Framework |
Aliphatic heteropolycyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Nutrient
Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
Cellliar locations |
Cytoplasm
Extracellliar
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.22 mg/mLALOGPS
logP1.15ALOGPS
logP0.85ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area277.91 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity228.51 m3·mol-1ChemAxon
Polarizability99.79 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Cytoplasm
Extracellliar
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB012788
KNApSAcK ID |
Not Available
Chemspider ID |
Not Available
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB34398
Metagene Link |
HMDB34398
METLIN ID |
Not Available
PubChem Compound |
Not Available
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: RS 504393
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 21084298