Limonin (17-beta-D-glucoside-)
precursor
Showing entry for Limonin (17-beta-D-glucoside-)
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
- 64.2595235636455
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.888674246588524
- pKa (strongest acidic)
- 3.967095090298173
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Limonoids
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show |
Metabolism
No metabolism information available
Limonin (17-beta-D-glucoside-)