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

Details

Stereochemistry RACEMIC
Molecular Formula C22H26O5
Molecular Weight 370.4397
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-METHYLHYDROXY SERATRODAST

SMILES

CC1=C(CO)C(=O)C(=C(C(CCCCCC(=O)O)c2ccccc2)C1=O)C

InChI

InChIKey=AQWOADAKGYZHIB-UHFFFAOYSA-N
InChI=1S/C22H26O5/c1-14-18(13-23)21(26)15(2)20(22(14)27)17(16-9-5-3-6-10-16)11-7-4-8-12-19(24)25/h3,5-6,9-10,17,23H,4,7-8,11-13H2,1-2H3,(H,24,25)

HIDE SMILES / InChI

Molecular Formula C22H26O5
Molecular Weight 370.4397
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 Jun 26 16:13:23 UTC 2021
Edited
by admin
on Sat Jun 26 16:13:23 UTC 2021
Record UNII
9S6YQ6LYK4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-METHYLHYDROXY SERATRODAST
Common Name English
.ZETA.-(4-(HYDROXYMETHYL)-2,5-DIMETHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)BENZENEHEPTANOIC ACID
Systematic Name English
7-(4-(HYDROXYMETHYL)-2,5-DIMETHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL)-7-PHENYLHEPTANOIC ACID
Systematic Name English
BENZENEHEPTANOIC ACID, .ZETA.-(4-(HYDROXYMETHYL)-2,5-DIMETHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)-
Systematic Name English
Code System Code Type Description
FDA UNII
9S6YQ6LYK4
Created by admin on Sat Jun 26 16:13:23 UTC 2021 , Edited by admin on Sat Jun 26 16:13:23 UTC 2021
PRIMARY
CAS
204137-29-1
Created by admin on Sat Jun 26 16:13:23 UTC 2021 , Edited by admin on Sat Jun 26 16:13:23 UTC 2021
PRIMARY
PUBCHEM
102064314
Created by admin on Sat Jun 26 16:13:23 UTC 2021 , Edited by admin on Sat Jun 26 16:13:23 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
in human liver microsomes
MAJOR