Eriodictyol-7-O-neohesperidoside
PubChem CID: 4278576
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| Compound Synonyms | Eriodictyol-7-O-neohesperidoside, DB-042110 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Description | Eriodictyol 7-neohesperidoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Eriodictyol 7-neohesperidoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Eriodictyol 7-neohesperidoside can be found in a number of food items such as lemon, grapefruit, lime, and grapefruit/pummelo hybrid, which makes eriodictyol 7-neohesperidoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBKKEZLIABHSGY-UHFFFAOYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.381 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.756 |
| Synonyms | Eriodictyol 7-neohesperidoside, Eriodictyol 7-O-neohesperidoside, Eriodictyol-7-O-neohesperidoside, Neoeriocitrin |
| Compound Name | Eriodictyol-7-O-neohesperidoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.849964171428575 |
| Inchi | InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients