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
DescriptionA sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Propanesulfinothioic acid, S-propyl esterChEBI
Dipropyl thiosulfinateChEBI
Propyl propanethiosulfinateChEBI
Propyl propylthiosulfinateChEBI
S-Propyl propane-1-thiosulfinateChEBI
1-Propanesulfinothioate, S-propyl esterGenerator
1-Propanesulphinothioate, S-propyl esterGenerator
1-Propanesulphinothioic acid, S-propyl esterGenerator
Dipropyl thiosulfinic acidGenerator
Dipropyl thiosulphinateGenerator
Dipropyl thiosulphinic acidGenerator
Propyl propanethiosulfinic acidGenerator
Propyl propanethiosulphinateGenerator
Propyl propanethiosulphinic acidGenerator
Propyl propylthiosulfinic acidGenerator
Propyl propylthiosulphinateGenerator
Propyl propylthiosulphinic acidGenerator
S-Propyl propane-1-thiosulfinic acidGenerator
S-Propyl propane-1-thiosulphinateGenerator
S-Propyl propane-1-thiosulphinic acidGenerator
S-Propyl 1-propanesulfinothioic acidGenerator
S-Propyl 1-propanesulphinothioateGenerator
S-Propyl 1-propanesulphinothioic acidGenerator
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 thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiosulfinic acid esters
Sub ClassNot Available
Direct ParentThiosulfinic acid esters
Alternative Parents
Substituents
  • Thiosulfinic acid ester
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 IDHMDB0034394
FooDB IDFDB012782
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 ID74761
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10820136
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21445384
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26661932
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.