.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4-(4-(AMINOSULFONYL)PHENYL)-3-(3-HYDROXYPHENYL)-5-ISOXAZOLYL)METHYL

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

Structure Search

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 `Sat Dec 16 15:41:29 GMT 2023` Edited by `admin` on `Sat Dec 16 15:41:29 GMT 2023`
Record UNII	6K4X6RVD3Z
Record Status	`Validated (UNII)`
Record Version

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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 Sat Dec 16 15:41:29 GMT 2023 , Edited by admin on Sat Dec 16 15:41:29 GMT 2023

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FDA UNII

6K4X6RVD3Z

Created by admin on Sat Dec 16 15:41:29 GMT 2023 , Edited by admin on Sat Dec 16 15:41:29 GMT 2023

PRIMARY

PUBCHEM

156028032

Created by admin on Sat Dec 16 15:41:29 GMT 2023 , Edited by admin on Sat Dec 16 15:41:29 GMT 2023

PRIMARY

Related Record Type Details


					2919279Q3W

VALDECOXIB

PARENT -> METABOLITE

Qualification:

URINE

Amount: