3'-Methoxyapiin
PubChem CID: 101429690
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| Compound Synonyms | 3'-Methoxyapiin, 33579-63-4, Chrysoeriol 7-apiosylglucoside, Graveobioside B, Chrysoeriol 7-apiosyl-glucoside, DTXSID701317152, 3invertedexclamationmark-methoxyapiin, HY-N6597, AKOS030530347, DA-51881, MS-30558, 3 inverted exclamation mark -methoxy apiin, CS-0034322, 3 inverted exclamation mark -Methoxy apiin pound>>Chrysoeiol-7-(2-O-apiosylglucoside) |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | GYQQQCVFOLKXGH-LDSFXQROSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | 3'-Methoxyapiin |
| Description | Chrysoeriol 7-apiosyl-glucoside 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. Chrysoeriol 7-apiosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Chrysoeriol 7-apiosyl-glucoside can be found in wild celery, which makes chrysoeriol 7-apiosyl-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H30O15 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all