Cyanidin 3-(3a(2)a(2)-malonylglucoside)
PubChem CID: 102445481
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| Compound Synonyms | DTXSID301299162, Cyanidin 3-(3a(2)a(2)-malonylglucoside), 171828-61-8 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Description | Cyanidin 3-(3''-malonylglucoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-(3''-malonylglucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Cyanidin 3-(3''-malonylglucoside) can be found in garlic, which makes cyanidin 3-(3''-malonylglucoside) a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C24H23O14+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWPCCUSBXWEBBS-FYFHWUFJSA-O |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Cyanidin 3-(3a(2)a(2)-malonylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.109 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 535.109 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 535.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9730697473684224 |
| Inchi | InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1/t17-,20-,21-,23+,24-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)CC(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients