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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H23O11.Cl
Molecular Weight 498.864
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MALVIDIN 3-ARABINOSIDE

SMILES

[Cl-].COC1=CC(=CC(OC)=C1O)C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O

InChI

InChIKey=FXWDXPVECLXGRZ-XIGYXKQDSA-N
InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21;/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27);1H/t13-,18-,20+,22-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C22H22O11
Molecular Weight 462.4035
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
P80A93IF7N
Record Status Validated (UNII)
Record Version