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Showing Compound Phaseoloside A (FDB018989)

Record Information
Version1.0
Creation date2010-04-08 22:14:04 UTC
Update date2019-11-26 03:16:58 UTC
Primary IDFDB018989
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhaseoloside A
DescriptionConstituent of Phaseolus vulgaris (kidney bean). Phaseoloside A is found in pulses, yellow wax bean, and green bean.
CAS Number30937-16-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility1.88 g/LALOGPS
logP0.39ALOGPS
logP-2.9ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area491.97 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity321.64 m³·mol⁻¹ChemAxon
Polarizability143.67 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC65H104O31
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-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-dihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1
InChI KeyCVMFAOXHGIFMQV-BVXNWBLKSA-N
Isomeric SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Average Molecular Weight1381.516
Monoisotopic Molecular Weight1380.656156569
Classification
ClassificationNot classified
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01oy-0145923521-203bcaf6227ed60c6eab2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r7-0121912310-cab586ecd5654433f7d82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0213912200-bb6331f804e24c12eb472016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01tj-2629513411-0a484681e9c2f3388bbc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ds-1906714211-24644e10c24bbcc4e8462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-4700913100-f301c08bd8583e386f772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0029101100-537b768a1b01f3dd63b62021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015j-0249426100-665ffb0e939d0f3b96f12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-2954000000-bc9610ec79dfe15bb4682021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-e7ad2e505634b0ca5da22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-3039130111-0c3e62c12b28430b720a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-3204095300-0426be7bc8760d1736d62021-10-21View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLNN98-X:LNN98-X
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
FoodReference
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