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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H23O12.Cl
Molecular Weight 514.864
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PETUNIDIN 3-GLUCOSIDE

SMILES

[Cl-].COC1=CC(=CC(O)=C1O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C4C(O)=CC(O)=CC4=[O+]2

InChI

InChIKey=HBKZHMZCXXQMOX-YATQZQGFSA-N
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C22H22O12
Molecular Weight 478.4029
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

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

Targets

Primary TargetPharmacologyConditionPotency
Substance Class Chemical
Record UNII
AA9G36JBHT
Record Status Validated (UNII)
Record Version