Phaseoloside E (CHEM032740)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:39:55 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032740
Identification
Common NamePhaseoloside E
ClassSmall Molecule
DescriptionPhaseoloside E is found in pulses. Phaseoloside E is isolated from Phaseolus vulgaris (kidney bean).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Air edale blue 2BDHMDB
Airedale blue 2BDHMDB
Aizen direct blue 2BHHMDB
Amanil blue 2BXHMDB
Atlantic blue 2bHMDB
Atul direct blue 2bHMDB
Azocard blue 2bHMDB
Azomine blue 2bHMDB
Belamine blue 2bHMDB
Bencidal blue 2bHMDB
Benzanil blue 2bHMDB
benzo Blue bba-CFHMDB
benzo Blue BBN-CFHMDB
benzo Blue GSHMDB
Blue 2bHMDB
Blue 2b saltHMDB
Brasilamina blue 2bHMDB
Brazilamina blue 2bHMDB
C.I. dir ect blue 6, tetrasodium saltHMDB
C.I. direct blue 6HMDB
C.I. direct blue 6, tetrasodium saltHMDB
Calcomine blue 2bHMDB
Chloramine blue 2bHMDB
Chlorazol blue bHMDB
Chlorazol blue BPHMDB
Chrome leather blue 2bHMDB
Cresotine blue 2bHMDB
Diacotton blue BBHMDB
Diamine blueHMDB
Diamine blue 2bHMDB
Diamine blue BBHMDB
Diaphtamine blue BBHMDB
Diazine blu e 2bHMDB
Diazine blue 2bHMDB
Diazol blue 2bHMDB
Diphenyl blue 2bHMDB
Diphenyl blue KFHMDB
Diphenyl blue m2bHMDB
Direct blueHMDB
Direct blue 2bHMDB
Direct blue 2baHMDB
Direct blue 6HMDB
Direct blue 6 (technical grade)HMDB
Direct blue aHMDB
Direct blue BBHMDB
Direct blue GSHMDB
Direct blue KHMDB
Direct blue m2bHMDB
Direct sky blue KHMDB
Enianil blue 2BNHMDB
Fenamin blue 2bHMDB
Fixanol blue 2bHMDB
Hispamin blue 2bHMDB
indigo Blue 2bHMDB
Kayaku directHMDB
Kayaku direct blue BBHMDB
Mitsui direct blue 2BNHMDB
Naphtamine blue 2bHMDB
Niagara blue 2bHMDB
Nippon blue BBHMDB
Paramine blue 2bHMDB
Phenamine blue BBHMDB
pheno Blue 2bHMDB
Pontamine blue BBHMDB
Tertrodirect blue 2bHMDB
Vondacel blu e 2bHMDB
Vondacel blue 2bHMDB
4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylateGenerator
Blue, diamineMeSH
Blue, trypanMeSH
Niagara blueMeSH
Blue, niagaraMeSH
Trypan blueMeSH
VisionBlueMeSH
Chemical FormulaC77H124O41
Average Molecular Mass1705.784 g/mol
Monoisotopic Mass1704.762 g/mol
CAS Registry Number30915-09-4
IUPAC Name4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
SMILESCC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)
InChI KeyPZPHULADDDWLGC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • 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 Solubility7.16 g/LALOGPS
logP-0.42ALOGPS
logP-6.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count24ChemAxon
Polar Surface Area650.27 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity386.73 m³·mol⁻¹ChemAxon
Polarizability171.91 ųChemAxon
Number of Rings13ChemAxon
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, Positivesplash10-000l-0022549310-0c810d2b28b5001a88dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r7-0021936411-a373c3a3f30df6756d44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0297-0122926302-ef80407248ad128d61aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2201439311-cb36da6994f29e079010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2411639212-7f9a10aba1447900b23bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05p9-1512935202-3e5643eb0f08522fa7edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0101034900-05c5ba78096060992771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-4100067911-9ef16e1f1f1155a8ef06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f8a-4300079801-b762799f2daafeb20935Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4s-0303056900-8c2bace2d352a2ed1441Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aos-0913246600-e3e2d777a0f320af64b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-2900000200-50521f361ff0acd2cbe7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0039411
FooDB IDFDB018988
Phenol Explorer IDNot Available
KNApSAcK IDC00057340
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752638
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