3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 74977616
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| Compound Synonyms | SCHEMBL20801986 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Description | Isorhamnetin 3-sophoroside 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. Isorhamnetin 3-sophoroside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-sophoroside can be found in sea-buckthornberry, which makes isorhamnetin 3-sophoroside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O17 |
| Inchi Key | JWCIGPTUZBZFDW-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Isorhamnetin 3-sophoroside |
| Compound Name | 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 640.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:fooddb_chem_all