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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22N2O11S
Molecular Weight 522.482
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4-(4-(AMINOSULFONYL)PHENYL)-3-(3-HYDROXYPHENYL)-5-ISOXAZOLYL)METHYL

SMILES

NS(=O)(=O)C1=CC=C(C=C1)C2=C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ON=C2C4=CC=CC(O)=C4

InChI

InChIKey=PUFCIGGDXSFMJB-SXFAUFNYSA-N
InChI=1S/C22H22N2O11S/c23-36(31,32)13-6-4-10(5-7-13)15-14(35-24-16(15)11-2-1-3-12(25)8-11)9-33-22-19(28)17(26)18(27)20(34-22)21(29)30/h1-8,17-20,22,25-28H,9H2,(H,29,30)(H2,23,31,32)/t17-,18-,19+,20-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H22N2O11S
Molecular Weight 522.482
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:14:23 UTC 2023
Edited
by admin
on Thu Jul 06 21:14:23 UTC 2023
Record UNII
6K4X6RVD3Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4-(4-(AMINOSULFONYL)PHENYL)-3-(3-HYDROXYPHENYL)-5-ISOXAZOLYL)METHYL
Common Name English
VALDECOXIB METABOLITE M3-G
Common Name English
Code System Code Type Description
CAS
501093-57-8
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
FDA UNII
6K4X6RVD3Z
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
PUBCHEM
156028032
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
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