Cyanidin 3,3',5-triglucoside
PubChem CID: 4481465
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| Compound Synonyms | Cyanidin 3,5,3'-tri-O-glucoside, Cyanidin 3,3',5-triglucoside |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 54.0 |
| Description | Isolated from the Bromeliaceae, e.g. pineapple (Ananas comosus). Cyanidin 3,3',5-triglucoside is found in pineapple and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[7-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H41O21+ |
| Inchi Key | ZOEXTKFPTHFWDY-UHFFFAOYSA-O |
| Rotatable Bond Count | 10.0 |
| Synonyms | cyanidin 3,3',5-tri-O-glucoside, Cyanidin 3,3',5-triglucoside, Cyanidin 3,5,3'-tri-O-glucoside, Cyanidin 3,5,3'-triglucoside, Cyanidin 3,3',5-tri-O-glucoside |
| Compound Name | Cyanidin 3,3',5-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)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1 |
| Smiles | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all