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

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4'-hydroxydiclofenac

	Properties	Image
MNX_ID	MNXM37021
reference	chebi:59613
formula	C₁₄H₁₁Cl₂NO₃
global charge	0
mol weight	312.152
InChIKey	KGVXVPRLBMWZLG-UHFFFAOYSA-N
InChI	InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
SMILES	O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl

MNX internals

InChI (mnx)	InChI=1/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:12]([NH:17][C:14]2=[C:10]([Cl:15])[CH:6]=[C:9]([OH:18])[CH:7]=[C:11]2[Cl:16])[C:8]([CH2:5][C:13](=[O:19])[OH:20])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:59613 chebi:59613 KGVXVPRLBMWZLG-UHFFFAOYSA-N	4'-hydroxydiclofenac (o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid 4'-OH DCF 4'-hydroxy diclofenac {2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid
seed.compound:cpd34097 seedM:cpd34097 KGVXVPRLBMWZLG-UHFFFAOYSA-M	(o-(2,6-dichloro-4-hydroxyanilino)phenyl)acetic acid 4'-hydroxy diclofenac 4'-hydroxydiclofenac
sabiork.compound:28538 sabiorkM:28538 KGVXVPRLBMWZLG-UHFFFAOYSA-N	4'-Hydroxydiclofenac
hmdb:HMDB0013974 KGVXVPRLBMWZLG-UHFFFAOYSA-N	4'-Hydroxydiclofenac (O-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetate (O-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid 4'-Hydroxy diclofenac 4'-OH DCF 4'-hydroxydiclofenac 4-Hydroxy diclofenac {2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid
metacyc.compound:CPD-20607 metacycM:CPD-20607 KGVXVPRLBMWZLG-UHFFFAOYSA-N	4'-hydroxydiclofenac (o-(2,6-dichloro-4-hydroxyanilino)phenyl)acetic acid 4'-hydroxy diclofenac
vmhM:4oh_dcf vmhmetabolite:4oh_dcf KGVXVPRLBMWZLG-UHFFFAOYSA-M	4-Hydroxydiclofenac
envipath:...d8f22386d94c envipathM:...d8f22386d94c KGVXVPRLBMWZLG-UHFFFAOYSA-N	compound 0049318
hmdb:HMDB13974 seedM:M_cpd34097 vmhM:M_4oh_dcf	secondary/obsolete/fantasy identifier