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carboxyibuprofen

PropertiesImage
MNX_IDMNXM153165 Image of MNXM153165
referencechebi:133199
formulaC13H16O4
global charge0
mol weight236.267
InChIKeyDIVLBIVDYADZPL-UHFFFAOYSA-N
InChIInChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
SMILESCC(CC1=CC=C(C(C)C(=O)O)C=C1)C(=O)O
MNX internals
InChI (mnx)InChI=1/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9? Image of MNXM153165
SMILES (mnx)[CH3:1][CH:8]([CH2:7][C:10]1=[CH:4][CH:6]=[C:11]([CH:9]([CH3:2])[C:13](=[O:16])[OH:17])[CH:5]=[CH:3]1)[C:12](=[O:14])[OH:15]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:133199
chebi:133199
DIVLBIVDYADZPL-UHFFFAOYSA-N 		carboxyibuprofen
2,4'-(2-Carboxypropyl)phenylpropionic acid
2-(4-(2-Carboxypropyl)phenyl)propionic acid
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
Carboxy-ibuprofen
Ibuprofen COOH
hmdb:HMDB0060564
DIVLBIVDYADZPL-UHFFFAOYSA-N 		Carboxy-ibuprofen
2,4'-(2-Carboxypropyl)phenylpropionate
2,4'-(2-Carboxypropyl)phenylpropionic acid
2-(4-(2-Carboxypropyl)phenyl)propionate
2-(4-(2-Carboxypropyl)phenyl)propionic acid
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
Carboxyibuprofen
Ibuprofen COOH

vmhM:caribup_R
vmhmetabolite:caribup_R
DIVLBIVDYADZPL-UHFFFAOYSA-L 		R-carboxy ibuprofen
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

bigg.metabolite:caribup_s
biggM:caribup_s
DIVLBIVDYADZPL-UHFFFAOYSA-N 		S-carboxy ibuprofen

vmhM:caribup_s
vmhmetabolite:caribup_s
DIVLBIVDYADZPL-UHFFFAOYSA-L 		S-carboxy ibuprofen
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

CHEBI:133198
chebi:133198 		carboxyibuprofen anion
carboxyibuprofen anions

CHEBI:133200
chebi:133200
DIVLBIVDYADZPL-UHFFFAOYSA-L 		carboxyibuprofen(2-)
3-[4-(1-carboxylatoethyl)phenyl]-2-methylpropanoate
carboxyibuprofen dianion

envipath:...d0d4bdc74946
envipathM:...d0d4bdc74946
DIVLBIVDYADZPL-UHFFFAOYSA-L 		compound 0284484

hmdb:HMDB60564
biggM:M_caribup_s
vmhM:M_caribup_R
vmhM:M_caribup_s 		secondary/obsolete/fantasy identifier