Apigenin 6-C-galactoside 8-C-arabinoside
PubChem CID: 157009730
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| Compound Synonyms | Apigenin 6-C-galactoside 8-C-arabinoside |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Description | Apigenin 6-c-galactoside 8-c-arabinoside is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Apigenin 6-c-galactoside 8-c-arabinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 6-c-galactoside 8-c-arabinoside can be found in common wheat, which makes apigenin 6-c-galactoside 8-c-arabinoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUIJPUWSXVFWSH-RLRXGGGNSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Apigenin 6-C-galactoside 8-C-arabinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7749752000000012 |
| Inchi | InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13-,17+,18-,21+,22+,23-,25?,26?/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4[C@H]([C@@H]([C@H](O4)CO)O)O)O)C5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients