Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)
PubChem CID: 157009732
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| Compound Synonyms | Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside), DTXSID601341580 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Description | Chrysoeriol 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. Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) can be found in celery leaves and wild celery, which makes chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C30H32O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGMXPYZQDLGVQE-NJCUNIDNSA-N |
| Fcsp3 | 0.4333333333333333 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.159 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 680.159 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 680.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.594388266666669 |
| Inchi | InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/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)COC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)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