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Details

Stereochemistry ACHIRAL
Molecular Formula C13H19NO4
Molecular Weight 253.2943
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DES(4-OCTYL) FINGOLIMOD-4-ACETIC ACID

SMILES

NC(CO)(CO)CCC1=CC=C(CC(O)=O)C=C1

InChI

InChIKey=MLCCLZNMSJSBKX-UHFFFAOYSA-N
InChI=1S/C13H19NO4/c14-13(8-15,9-16)6-5-10-1-3-11(4-2-10)7-12(17)18/h1-4,15-16H,5-9,14H2,(H,17,18)

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
FINGOLIMOD METABOLITE M4
Preferred Name English
DES(4-OCTYL) FINGOLIMOD-4-ACETIC ACID
Common Name English
4-(3-AMINO-4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)BENZENEACETIC ACID
Systematic Name English
2-(4-(3-AMINO-4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)PHENYL)ACETIC ACID
Systematic Name English
BENZENEACETIC ACID, 4-(3-AMINO-4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
S47P2YLH0U
Created by admin on Wed Apr 02 00:59:24 GMT 2025 , Edited by admin on Wed Apr 02 00:59:24 GMT 2025
PRIMARY
PUBCHEM
71316990
Created by admin on Wed Apr 02 00:59:24 GMT 2025 , Edited by admin on Wed Apr 02 00:59:24 GMT 2025
PRIMARY
CAS
207113-67-5
Created by admin on Wed Apr 02 00:59:24 GMT 2025 , Edited by admin on Wed Apr 02 00:59:24 GMT 2025
PRIMARY
PARENT (METABOLITE)
Structure of FINGOLIMOD
NIH
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