Isolimocitrol 3-beta-D-glucoside
PubChem CID: 5318586
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| Compound Synonyms | Isolimocitrol 3-beta-D-glucoside |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Description | Isolimocitrol 3-beta-d-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isolimocitrol 3-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isolimocitrol 3-beta-d-glucoside can be found in lemon, which makes isolimocitrol 3-beta-d-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C24H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMJOONKCBORCKA-BFECWXROSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.145 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.899 |
| Synonyms | Isolimocitrol 3-b-D-glucoside, Isolimocitrol 3-β-D-glucoside |
| Compound Name | Isolimocitrol 3-beta-D-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.0595185473684228 |
| Inchi | InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Acida (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Citrus Bergamia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Citrus Chachiensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Citrus Decumana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Citrus Erythrosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Citrus Funadoko (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Reference: - 13. Outgoing r'ship
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FOUND_INto/from Citrus Latipes (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 22. Outgoing r'ship
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