Identification

PhytoHub ID
PHUB000172
Name
Limonin
Synonyms
  • Citrolimonin
  • Dictamnolactone
  • Evodin
  • Obaculactone
CAS Number
Not Available
Average Mass
470.518
Monoisotopic Mass
470.194067926
Chemical Formula
C26H30O8
IUPAC Name
limonin
InChI Key
KBDSLGBFQAGHBE-MSGMIQHVSA-N
InChI Identifier
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
SMILES
CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.99e-02 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
3.47
Hydrogen Acceptors
5
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
104.57000000000001
Refractivity
114.7192
Polarizability
47.806472840384515
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8525572165882376
pKa (strongest acidic)
17.606840669762278
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

Record IDSourceDescriptionView
TY000204MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

Metabolism

No metabolism information available

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