Vinaginsenoside R17 (CHEM028450)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:28:05 UTC
Update Date2016-11-09 01:18:41 UTC
Accession NumberCHEM028450
Identification
Common NameVinaginsenoside R17
ClassSmall Molecule
DescriptionVinaginsenoside R18 is found in tea. Vinaginsenoside R18 is a constituent of Panax vietnamensis (Vietnamese ginseng)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Propanesulfinothioic acid, S-propyl esterHMDB
Dipropyl thiosulfinateHMDB
Propyl propanethiosulfinateHMDB
Propyl propylthiosulfinateHMDB
S-Propyl propane-1-thiosulfinateHMDB
1-Propanesulfinothioate, S-propyl esterHMDB
1-Propanesulphinothioate, S-propyl esterHMDB
1-Propanesulphinothioic acid, S-propyl esterHMDB
Dipropyl thiosulfinic acidHMDB
Dipropyl thiosulphinateHMDB
Dipropyl thiosulphinic acidHMDB
Propyl propanethiosulfinic acidHMDB
Propyl propanethiosulphinateHMDB
Propyl propanethiosulphinic acidHMDB
Propyl propylthiosulfinic acidHMDB
Propyl propylthiosulphinateHMDB
Propyl propylthiosulphinic acidHMDB
S-Propyl propane-1-thiosulfinic acidHMDB
S-Propyl propane-1-thiosulphinateHMDB
S-Propyl propane-1-thiosulphinic acidHMDB
S-Propyl 1-propanesulfinothioic acidHMDB
S-Propyl 1-propanesulphinothioateHMDB
S-Propyl 1-propanesulphinothioic acidHMDB
O-BenzoylthiamineHMDB
S-Propyl 1-propanesulfinothioate, 9ciHMDB
Chemical FormulaC47H80O17
Average Molecular Mass917.128 g/mol
Monoisotopic Mass916.540 g/mol
CAS Registry Number226712-39-6
IUPAC Name2-({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 Name2-({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
SMILESCC(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 IdentifierInChI=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 KeySDGBHJVMUHVFOC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
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
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity228.51 m³·mol⁻¹ChemAxon
Polarizability99.79 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05pa-0100151941-31502dd6c3cae5d875a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adl-0300977810-7d44840874bd74df677cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-2400936220-cf9cf602b1219a7546c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01bj-3600063974-9381fb414fb6fc097825Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h4o-0900252630-9bd097140f0b18c2f796Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7900434010-0a753a0ff4fca1103abfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0100202901-26ba2d8de18d3e0af6a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900711611-9ed7025273e544253789Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r2-4901102100-b9f57b73036b655a6907Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0100000139-ae10901de43afe5965f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5c-9300000362-99ad4d81545313f27698Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100001330-238553041cee6dbfcb60Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034398
FooDB IDFDB012787
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID67333
ChEBI ID91021
PubChem Compound ID131751559
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM