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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:02:20 UTC
Update Date2019-07-23 06:29:55 UTC
HMDB IDHMDB0039548
Secondary Accession Numbers
  • HMDB39548
Metabolite Identification
Common NameGinsenoside Rs1
DescriptionGinsenoside Rs1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rs1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863395
Synonyms
ValueSource
[6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-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)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC55H92O23
Average Molecular Weight1121.3052
Monoisotopic Molecular Weight1120.60293925
IUPAC Name[6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-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)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-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)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry Number87733-67-3
SMILES
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)39(63)31(75-49)23-72-47-43(67)36(60)28(59)21-71-47)26-12-17-54(8)35(26)27(58)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)37(61)29(20-56)73-50)77-48-44(68)40(64)38(62)30(74-48)22-70-25(3)57/h11,26-50,56,58-69H,10,12-23H2,1-9H3
InChI KeyHAJTYGKLQDXTPO-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP-0.04ALOGPS
logP-0.48ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area363.13 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity270.08 m³·mol⁻¹ChemAxon
Polarizability120.23 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pbj-3610102891-6731d8f7c4d8c37dff32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0310607961-872423dd1aa0e9cdb837Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-4610907530-6c90610160a3ca96c853Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pba-9720001231-143863411a13435e3f7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9720001331-d2fb8386fe017e4f003fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230202200-2c45b65a87bc29d1e6ecSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019167
KNApSAcK IDC00033882
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85044013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.