DES(4-OCTYL) FINGOLIMOD-4-ACETIC ACID

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

Structure Search

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

Molecular Formula	C13H19NO4
Molecular Weight	253.2943
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 00:59:24 GMT 2025` Edited by `admin` on `Wed Apr 02 00:59:24 GMT 2025`
Record UNII	S47P2YLH0U
Record Status	`Validated (UNII)`
Record Version

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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

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Related Record Type Details


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FINGOLIMOD

PARENT -> METABOLITE

Amount: