Cyanidin 3-triglucoside
PubChem CID: 101866420
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| Compound Synonyms | Cyanidin 3-triglucoside |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 54.0 |
| Description | Cyanidin 3-triglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-triglucoside can be found in flaxseed, which makes cyanidin 3-triglucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H41O21+ |
| Inchi Key | DGZPGMKPAASQNQ-PQFOCHFESA-O |
| Rotatable Bond Count | 10.0 |
| Compound Name | Cyanidin 3-triglucoside |
| Kingdom | Organic compounds |
| Exact Mass | 773.214 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 773.214 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 773.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all