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

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p-cumate

	Properties	Image
MNX_ID	MNXM4764
reference	chebi:25822
formula	C₁₀H₁₁O₂
global charge	-1
mol weight	163.196
InChIKey	CKMXAIVXVKGGFM-UHFFFAOYSA-M
InChI	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1
SMILES	CC(C)C1=CC=C(C(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
SMILES (mnx)	[CH3:1][CH:7]([CH3:2])[C:8]1=[CH:4][CH:6]=[C:9]([C:10]([OH:11])=[O:12])[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:25822 chebi:25822 CKMXAIVXVKGGFM-UHFFFAOYSA-M	p-cumate 4-(1-methylethyl)benzoate 4-(propan-2-yl)benzoate 4-isopropylbenzoate p-Cumate
hmdb:HMDB0035268 CKMXAIVXVKGGFM-UHFFFAOYSA-N	4-Isopropylbenzoic acid 4-(1-Methylethyl)-benzoic acid 4-(1-Methylethyl)benzoate 4-(1-Methylethyl)benzoic acid 4-(1-Methylethyl)benzoic acid, 9ci 4-(Propan-2-yl)benzoic acid 4-(propan-2-yl)benzoic acid 4-Isopropylbenzoate 4-Propan-2-ylbenzoate 4-Propan-2-ylbenzoic acid 4-isopropylbenzoic acid Benzoic acid, P-isopropyl- (8ci) Cumate Cumic acid Cuminate Cuminic acid P-Cumate P-Cumic acid P-Isopropyl-benzoic acid p-Isopropylbenzoate p-Isopropylbenzoic acid
envipath:...c708d91faf3e envipathM:...c708d91faf3e kegg.compound:C06578 keggC:C06578 vmhM:pcmt vmhmetabolite:pcmt CKMXAIVXVKGGFM-UHFFFAOYSA-M CKMXAIVXVKGGFM-UHFFFAOYSA-N	p-Cumate
seed.compound:cpd03985 seedM:cpd03985 CKMXAIVXVKGGFM-UHFFFAOYSA-M	p-Cumate 4-isopropylbenzoate 4-isopropylbenzoic acid cuminic acid p-cumate
metacyc.compound:CPD-1004 metacycM:CPD-1004 CKMXAIVXVKGGFM-UHFFFAOYSA-M	p-cumate 4-isopropylbenzoate 4-isopropylbenzoic acid cuminic acid
CHEBI:28122 chebi:28122 CKMXAIVXVKGGFM-UHFFFAOYSA-N	p-cumic acid 4-(1-Methylethyl)benzoic acid 4-(propan-2-yl)benzoic acid 4-Isopropylbenzoic acid 4-propan-2-ylbenzoic acid Cumic acid Cuminic acid p-Isopropylbenzoic acid
hmdb:HMDB35268 chebi:10621 chebi:23411 keggC:M_C06578 seedM:M_cpd03985 vmhM:M_pcmt	secondary/obsolete/fantasy identifier