Isorhamnetin 3-arabino-glucoside
PubChem CID: 25079950
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| Compound Synonyms | Isorhamnetin 3-arabino-glucoside |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Description | Isorhamnetin 3-arabino-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-arabino-glucoside can be found in lemon, which makes isorhamnetin 3-arabino-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -1.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H30O16 |
| Inchi Key | ZQJYNVLDGVALIX-QVHNXEAWSA-N |
| Rotatable Bond Count | 7.0 |
| Compound Name | Isorhamnetin 3-arabino-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16+,18-,20+,21+,22+,24+,26?,27-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all