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

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4-[(2-hydroxyethoxy)carbonyl]benzoate

	Properties	Image
MNX_ID	MNXM162456
reference	chebi:131704
formula	C₁₀H₉O₅
global charge	-1
mol weight	209.177
InChIKey	BCBHDSLDGBIFIX-UHFFFAOYSA-M
InChI	InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1
SMILES	O=C([O-])C1=CC=C(C(=O)OCCO)C=C1

MNX internals

InChI (mnx)	InChI=1/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
SMILES (mnx)	[CH:1]1=[CH:3][C:8]([C:10](=[O:14])[O:15][CH2:6][CH2:5][OH:11])=[CH:4][CH:2]=[C:7]1[C:9]([OH:12])=[O:13]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:131704 chebi:131704 BCBHDSLDGBIFIX-UHFFFAOYSA-M	4-[(2-hydroxyethoxy)carbonyl]benzoate MHET mono(2-hydroxyethyl) terephthalate(1-) p-[(2-hydroxyethoxy)carbonyl]benzoate
kegg.compound:C21450 keggC:C21450 BCBHDSLDGBIFIX-UHFFFAOYSA-N	4-(2-Hydroxyethoxycarbonyl)benzoate 4-[(2-Hydroxyethoxy)carbonyl]benzoate Mono(2-hydroxyethyl) terephthalate Mono(ethylene terephthalate)
metacyc.compound:CPD-19187 metacycM:CPD-19187 seed.compound:cpd34090 seedM:cpd34090 BCBHDSLDGBIFIX-UHFFFAOYSA-M	4-[(2-hydroxyethoxy)carbonyl]benzoate MHET mono(ethylene terephthalate)
CHEBI:131735 chebi:131735 BCBHDSLDGBIFIX-UHFFFAOYSA-N	4-[(2-hydroxyethoxy)carbonyl]benzoic acid p-[(2-hydroxyethoxy)carbonyl]benzoic acid terephthalic acid mono(2-hydroxyethyl ester)
sabiork.compound:32269 sabiorkM:32269 BCBHDSLDGBIFIX-UHFFFAOYSA-M	Mono(2-hydroxyethyl) terephthalate 4-(2-Hydroxyethoxycarbonyl)benzoate
keggC:M_C21450 seedM:M_cpd34090	secondary/obsolete/fantasy identifier