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

Details

Stereochemistry UNKNOWN
Molecular Formula C11H14O8S
Molecular Weight 306.289
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-HYDROXY-5-(3',5'-DIHYDROXYPHENYL)-.GAMMA.-VALERIC ACID-3'-O-SULFATE

SMILES

OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC(O)=C1

InChI

InChIKey=KZIXDBSFYKKBMP-UHFFFAOYSA-N
InChI=1S/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18)

HIDE SMILES / InChI

Molecular Formula C11H14O8S
Molecular Weight 306.289
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:04:25 UTC 2023
Edited
by admin
on Sat Dec 16 08:04:25 UTC 2023
Record UNII
HBN8B5WQK9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-HYDROXY-5-(3',5'-DIHYDROXYPHENYL)-.GAMMA.-VALERIC ACID-3'-O-SULFATE
Common Name English
4-HYDROXY-5-(3-HYDROXY-5-(SULFOOXY)PHENYL)PENTANOIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
156596600
Created by admin on Sat Dec 16 08:04:25 UTC 2023 , Edited by admin on Sat Dec 16 08:04:25 UTC 2023
PRIMARY
FDA UNII
HBN8B5WQK9
Created by admin on Sat Dec 16 08:04:25 UTC 2023 , Edited by admin on Sat Dec 16 08:04:25 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE