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Details

Stereochemistry ABSOLUTE
Molecular Formula C14H13NO9
Molecular Weight 339.2543
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-6-(3-CYANO-4-HYDROXY-BENZOYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC(=O)C2=CC(C#N)=C(O)C=C2)C(O)=O

InChI

InChIKey=BJBWHHBHQLSETH-JVWRJRKNSA-N
InChI=1S/C14H13NO9/c15-4-6-3-5(1-2-7(6)16)13(22)24-14-10(19)8(17)9(18)11(23-14)12(20)21/h1-3,8-11,14,16-19H,(H,20,21)/t8-,9-,10+,11-,14-/m0/s1

HIDE SMILES / InChI

Molecular Formula C14H13NO9
Molecular Weight 339.2543
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 16:14:26 GMT 2023
Edited
by admin
on Sat Dec 16 16:14:26 GMT 2023
Record UNII
500G9F4FG8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-(3-CYANO-4-HYDROXY-BENZOYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
OZANIMOD METABOLITE M339
Common Name English
Code System Code Type Description
PUBCHEM
154584876
Created by admin on Sat Dec 16 16:14:27 GMT 2023 , Edited by admin on Sat Dec 16 16:14:27 GMT 2023
PRIMARY
FDA UNII
500G9F4FG8
Created by admin on Sat Dec 16 16:14:27 GMT 2023 , Edited by admin on Sat Dec 16 16:14:27 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
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