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

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carprofen

	Properties	Image
MNX_ID	MNXM45716
reference	chebi:364453
formula	C₁₅H₁₂ClNO₂
global charge	0
mol weight	273.719
InChIKey	PUXBGTOOZJQSKH-UHFFFAOYSA-N
InChI	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
SMILES	CC(C(=O)O)C1=CC2=C(C=C1)C1=C(C=CC(Cl)=C1)N2

MNX internals

InChI (mnx)	InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8?
SMILES (mnx)	[CH3:1][CH:8]([C:9]1=[CH:6][C:14]2=[C:11]([CH:4]=[CH:2]1)[C:12]1=[CH:7][C:10]([Cl:16])=[CH:3][CH:5]=[C:13]1[NH:17]2)[C:15](=[O:18])[OH:19]

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
metacyc.compound:CPD-25117 metacycM:CPD-25117 reactome:R-ALL-9716728 reactomeM:R-ALL-9716728 CHEBI:364453 chebi:364453 PUXBGTOOZJQSKH-UHFFFAOYSA-M PUXBGTOOZJQSKH-UHFFFAOYSA-N	carprofen (+-)-6-chloro-alpha-methylcarbazole-2-acetic acid (+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid 2-(6-Chloro-9H-carbazol-2-yl)-propionic acid 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 6-chloro-alpha-methyl-9H-carbazole-2-acetic acid carprofene carprofeno carprofenum
seed.compound:cpd19629 seedM:cpd19629 kegg.compound:C18364 keggC:C18364 PUXBGTOOZJQSKH-UHFFFAOYSA-M PUXBGTOOZJQSKH-UHFFFAOYSA-N	Carprofen
kegg.drug:D03410 keggD:D03410 PUXBGTOOZJQSKH-UHFFFAOYSA-N	Carprofen (USP/INN) Rimadyl (TN)
hmdb:HMDB0014959 PUXBGTOOZJQSKH-UHFFFAOYSA-N	Carprofen (+-)-6-Chloro-a-methylcarbazole-2-acetate (+-)-6-Chloro-a-methylcarbazole-2-acetic acid (+-)-6-Chloro-alpha-methylcarbazole-2-acetate (+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid (+-)-Isomer OF carprofen (+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoate (+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid (R)-Isomer OF carprofen (S)-Isomer OF carprofen 2-(6-Chloro-9H-carbazol-2-yl)-propionate 2-(6-Chloro-9H-carbazol-2-yl)-propionic acid 2-(6-Chloro-9H-carbazol-2-yl)propanoic acid 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 6-Chloro-a-methyl-9H-carbazole-2-acetate 6-Chloro-a-methyl-9H-carbazole-2-acetic acid 6-Chloro-alpha-methyl-9H-carbazole-2-acetate 6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid 6-Chloro-alpha-methylcarbazole-2-acetic acid Carprofen, (+-)-isomer Carprofen, (R)-isomer Carprofen, (S)-isomer Carprofene Carprofeno Carprofenum Rimadyl carprofen
hmdb:HMDB14959 keggC:M_C18364 keggD:M_D03410 seedM:M_cpd19629	secondary/obsolete/fantasy identifier