Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)
PubChem CID: 101666798
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| Compound Synonyms | Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 49.0 |
| Description | Cyanidin 3-(6''-malonyllaminaribioside) 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-(6''-malonyllaminaribioside) is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Cyanidin 3-(6''-malonyllaminaribioside) can be found in garden onion, which makes cyanidin 3-(6''-malonyllaminaribioside) a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C30H33O19+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLENKWQMUNAYFI-OMGJKZNISA-O |
| Fcsp3 | 0.4333333333333333 |
| Rotatable Bond Count | 11.0 |
| Synonyms | Cyanidin 3-O-(6''-malonyl-laminaribioside) |
| Compound Name | Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 697.162 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 697.162 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 697.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3558976530612277 |
| Inchi | InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/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)COC(=O)CC(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all