Limonin
precursor
Showing entry for Limonin
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
External Links
- ChEBI
- 16226
- PubChem
- 179651
- Chemistry Dashboard
- DTXSID8045985
- MetaboLights
- MTBLC16226
- FooDB (Compounds)
- FDB005049
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Limonoids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| TY000204 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Sour orange | Fruit, Citrus | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show |
Metabolism
No metabolism information available
Limonin