Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
PubChem CID: 157009731
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| Compound Synonyms | Apigenin 7-O-(6''-malonyl-apiosyl-glucoside), DTXSID601341578 |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Description | Apigenin 7-o-(6''-malonyl-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. Apigenin 7-o-(6''-malonyl-apiosyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Apigenin 7-o-(6''-malonyl-apiosyl-glucoside) can be found in celery leaves and wild celery, which makes apigenin 7-o-(6''-malonyl-apiosyl-glucoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C29H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWXBFJLEJGCTRB-PMUUMJNOSA-N |
| Fcsp3 | 0.4137931034482758 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 650.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 650.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3085517043478303 |
| Inchi | InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients