Identification

PhytoHub ID
PHUB000161
Name
Azukisaponin III
Synonyms
Not Available
CAS Number
Not Available
Average Mass
810.975
Monoisotopic Mass
810.440171425
Chemical Formula
C42H66O15
IUPAC Name
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChI Key
FXYSHYMHTAACSV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)
SMILES
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.20e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.24
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
253.12999999999994
Refractivity
200.09320000000008
Polarizability
86.65683745408616
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6483775957536775
pKa (strongest acidic)
3.340259240783751
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
Azuki beanPulses and beans PublicationsShow

Metabolism

No metabolism information available

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