U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H32O13S
Molecular Weight 584.589
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-6-((2S)-2-ETHOXY-3-(4-(2-(4-METHYLSULFONYLOXYPHENYL)ETHOXY)PHENYL)PROPANOYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CCO[C@@H](CC1=CC=C(OCCC2=CC=C(OS(C)(=O)=O)C=C2)C=C1)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O

InChI

InChIKey=CELOCKHPPHSUIH-HUSYJWKKSA-N
InChI=1S/C26H32O13S/c1-3-35-19(25(32)38-26-22(29)20(27)21(28)23(37-26)24(30)31)14-16-6-8-17(9-7-16)36-13-12-15-4-10-18(11-5-15)39-40(2,33)34/h4-11,19-23,26-29H,3,12-14H2,1-2H3,(H,30,31)/t19-,20-,21-,22+,23-,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H32O13S
Molecular Weight 584.589
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:19:21 GMT 2023
Edited
by admin
on Sat Dec 16 16:19:21 GMT 2023
Record UNII
9D2588L22Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-((2S)-2-ETHOXY-3-(4-(2-(4-METHYLSULFONYLOXYPHENYL)ETHOXY)PHENYL)PROPANOYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
156613907
Created by admin on Sat Dec 16 16:19:21 GMT 2023 , Edited by admin on Sat Dec 16 16:19:21 GMT 2023
PRIMARY
FDA UNII
9D2588L22Y
Created by admin on Sat Dec 16 16:19:21 GMT 2023 , Edited by admin on Sat Dec 16 16:19:21 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE