| Name |
Proanthocyanidin trimer |
| Alternative name |
Vitisin A; Malvidin 3-glucoside-pyruvate; 5-Carboxypyranocyanidin 3-glucoside |
| Formula |
C44H42O17 |
| Formula Weight |
842.80 g/mol |
| Molecular Weight |
842.80 g/mol |
| Monoisotopic Mass |
842.242000 g/mol |
| InChI Key |
VGPUQZJVTUJREV-RTZIEMOPSA-N |
| IUPAC |
[(2R)-8-[(2R,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3-methoxybenzoate |
| InChI |
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1 |
| SMILES |
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2 |