Identification

PhytoHub ID
PHUB000173
Name
Limonin (17-beta-D-glucoside-)
Synonyms
  • Glucosyl-limonin
CAS Number
Not Available
Average Mass
650.674
Monoisotopic Mass
650.257456032
Chemical Formula
C32H42O14
IUPAC Name
limonin 17-β-D-glucopyranoside
InChI Key
FYIKIBQJAJRKQM-WNCNYDOCSA-N
InChI Identifier
InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1
SMILES
[H][C@]12CC(=O)OC[C@@]11[C@@]([H])(CC(=O)[C@]3(C)[C@]1([H])CC[C@@](C)([C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=COC=C1)[C@@]31O[C@@H]1C(O)=O)C(C)(C)O2
Structure

Calculated Properties

Solubility (ALOGPS)
1.01e+00 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
1.07
Hydrogen Acceptors
12
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
214.94999999999996
Refractivity
150.62470000000002
Polarizability
64.31195324939537
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.888674246588524
pKa (strongest acidic)
3.967095090298173
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

No spectra information available

Metabolism

No metabolism information available

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