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Showing Compound (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside] (FDB015472)

Record Information
Version1.0
Creation date2010-04-08 22:11:52 UTC
Update date2019-11-26 03:11:38 UTC
Primary IDFDB015472
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]
Description(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside].
CAS Number289690-77-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.84 g/LALOGPS
logP-1.1ALOGPS
logP-3.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area389.43 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity245.86 m³·mol⁻¹ChemAxon
Polarizability111.09 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC50H78O25
IUPAC name16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione
InChI IdentifierInChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
InChI KeyWNOJNAYYPHOSGO-UHFFFAOYSA-N
Isomeric SMILESCC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(=O)CC5(C)C4CC(=O)C23C)OC11CCC(C)CO1
Average Molecular Weight1079.1393
Monoisotopic Molecular Weight1078.483218046
Classification
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 12-oxosteroid
  • Oxosteroid
  • 2-oxosteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9100705137-7d4e8e92dbccff9fc4d62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2101905334-a821c073d2a125711ea12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-8300903413-02ef01c9158631feeced2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-9300202012-eb9f9b55a7a281e026962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9700603122-efde7d950b03e0a83daf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900701100-d552f5635a4ee55f70732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-d5406a0bb726b2fc4e8f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9100000002-17b493b50e698395b4342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9002301102-df6c4e4088f2935187072021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-9000100001-33cc06d6b4c4d6fb80392021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9304301015-573f272583816eeea91a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9337120001-5a7ade86f023447026f62021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36567
CRC / DFC (Dictionary of Food Compounds) IDKCK57-L:KCN65-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference