MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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acamprosate

	Properties	Image
MNX_ID	MNXM151745
reference	chebi:51041
formula	C₅H₁₁NO₄S
global charge	0
mol weight	181.213
InChIKey	AFCGFAGUEYAMAO-UHFFFAOYSA-N
InChI	InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
SMILES	CC(=O)NCCCS(=O)(=O)O

MNX internals

InChI (mnx)	InChI=1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
SMILES (mnx)	[CH3:1][C:5](=[N:6][CH2:3][CH2:2][CH2:4][S:11]([OH:8])(=[O:9])=[O:10])[OH:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:51041 chebi:51041 AFCGFAGUEYAMAO-UHFFFAOYSA-N	acamprosate 3-Acetamido-1-propanesulfonic acid 3-acetamidopropane-1-sulfonic acid N-Acetylhomotaurine acamprosato acamprosatum
kegg.drug:D07058 keggD:D07058 AFCGFAGUEYAMAO-UHFFFAOYSA-N	Acamprosate (INN) Aotal (TN)
hmdb:HMDB0014797 AFCGFAGUEYAMAO-UHFFFAOYSA-N	Acamprosate 3-(Acetylamino)propanesulphonic acid 3-Acetamido-1-propanesulfonate 3-Acetamido-1-propanesulfonic acid 3-Acetamido-1-propanesulphonate 3-Acetamido-1-propanesulphonic acid 3-acetamidopropane-1-sulfonic acid AOTA Acamprosate calcium Acamprosato Acamprosatum Acamprosic acid Acamprostate Acetyl homotaurinate, calcium Acetylhomotaurinate, calcium Acetylhomotaurine, calcium Acetylhomotaurine, sodium Aotal Calcium acetyl homotaurinate Calcium acetylhomotaurinate Calcium acetylhomotaurine Campral Campral ec N Acetylhomotaurine N Acetylhomotaurine, monolithium salt N Acetylhomotaurine, monopotassium salt N Acetylhomotaurine, monosodium salt N-Acetylhomotaurine N-Acetylhomotaurine, calcium (2:1) salt N-Acetylhomotaurine, magnesium (2:1) salt N-Acetylhomotaurine, monolithium salt N-Acetylhomotaurine, monopotassium salt N-Acetylhomotaurine, monosodium salt N-Acetylhomotaurine, zinc (2:1) salt Regtect Sodium acetylhomotaurine Zulex acamprosate
CHEBI:51128 chebi:51128 AFCGFAGUEYAMAO-UHFFFAOYSA-M	acamprosate(1-) 3-acetamidopropane-1-sulfonate
hmdb:HMDB14797 keggD:M_D07058	secondary/obsolete/fantasy identifier