Limonin (17-beta-D-glucoside-)
precursor
Showing entry for Limonin (17-beta-D-glucoside-)
Identification
- PhytoHub ID
- PHUB000173
- Name
- Limonin (17-beta-D-glucoside-)
- Systematic Name
- Not Available
- Synonyms
- Glucosyl-limonin
- CAS Number
- Not Available
- Average Mass
- 650.674
- Monoisotopic Mass
- 650.257456032
- Chemical Formula
- C32H42O14
- IUPAC Name
- (1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(S)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid
- InChI Key
- FYIKIBQJAJRKQM-IHWASPKPNA-N
- InChI Identifier
InChI=1/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-/s2
- SMILES
CC1(C)O[[email protected]]2CC(=O)OC[[email protected]@]22[[email protected]]1CC(=O)[[email protected]]1(C)[[email protected]@H]2CC[[email protected]@](C)([[email protected]@H](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C2=COC=C2)[[email protected]@]11O[[email protected]@H]1C(O)=O
- 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
- 64.2595235636455
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.888674246588524
- pKa (strongest acidic)
- 3.9670950902981823
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 16063
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Limonoids
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available