| Name |
Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside |
| Alternative name |
Urolithin B glucuronide; Urolithin B 3-O-glucuronide |
| Formula |
C38H47O22 |
| Formula Weight |
855.77 g/mol |
| Molecular Weight |
855.77 g/mol |
| Monoisotopic Mass |
855.256000 g/mol |
| InChI Key |
QYFIWOPASKQLKB-AVFAFASWSA-O |
| IUPAC |
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium |
| InChI |
InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)56-22-9-17-18(43)7-16(42)8-21(17)54-34(22)15-3-4-20(19(44)6-15)55-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1 |
| SMILES |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |