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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H21O11
Molecular Weight 449.3848
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of CYANIDIN 3-GLUCOSIDE CATION

SMILES

OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H20O11
Molecular Weight 448.3769
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

Patents

Substance Class Chemical
Record UNII
Q6NK5V5B5O
Record Status Validated (UNII)
Record Version