Identification

PhytoHub ID
PHUB000184
Name
Phaseoloside D
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1381.516
Monoisotopic Mass
1380.656156569
Chemical Formula
C65H104O31
IUPAC Name
phaseoloside D
InChI Key
CVMFAOXHGIFMQV-BVXNWBLKSA-N
InChI Identifier
InChI=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
SMILES
C[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
Structure

Calculated Properties

Solubility (ALOGPS)
1.88e+00 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.39
Hydrogen Acceptors
31
Hydrogen Donors
18
Rotatable Bond Count
17
Polar Surface Area
491.9700000000002
Refractivity
321.63959999999986
Polarizability
143.66580909074526
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.685519230448108
pKa (strongest acidic)
3.3483467634822572
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
Common beanPulses and beans PublicationsShow

Metabolism

No metabolism information available

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