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

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3-(3,4-dihydroxyphenyl)pyruvate

	Properties	Image
MNX_ID	MNXM1887
reference	chebi:29055
formula	C₉H₇O₅
global charge	-1
mol weight	195.15
InChIKey	LQQFFJFGLSKYIR-UHFFFAOYSA-M
InChI	InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1
SMILES	O=C([O-])C(=O)CC1=CC(O)=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
SMILES (mnx)	[CH:1]1=[CH:2][C:6]([OH:10])=[C:7]([OH:11])[CH:3]=[C:5]1[CH2:4][C:8]([C:9]([OH:13])=[O:14])=[O:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:29055 chebi:29055 LQQFFJFGLSKYIR-UHFFFAOYSA-M	3-(3,4-dihydroxyphenyl)pyruvate 3,4-dihydroxyphenylpyruvate 3-(3,4-dihydroxyphenyl)-2-oxopropanoate
sabiork.compound:30967 sabiorkM:30967 LQQFFJFGLSKYIR-UHFFFAOYSA-N	3,4-Dihydroxyphenylpyruvate
hmdb:HMDB0304103 LQQFFJFGLSKYIR-UHFFFAOYSA-M	3,4-dihydroxyphenylpyruvate 3,4-Dihydroxyphenylpyruvic acid 3-(3,4-Dihydroxyphenyl)-2-oxopropanoate 3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid 3-(3,4-Dihydroxyphenyl)pyruvate 3-(3,4-Dihydroxyphenyl)pyruvic acid 3-(3,4-dihydroxyphenyl)-2-oxopropanoate
CHEBI:19891 chebi:19891 LQQFFJFGLSKYIR-UHFFFAOYSA-N	3,4-dihydroxyphenylpyruvic acid 3,4-Dihydroxyphenylpyruvate 3,4-dihydroxy-alpha-oxobenzenepropanoic acid 3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid DHPPA
sabiork.compound:7039 sabiorkM:7039 LQQFFJFGLSKYIR-UHFFFAOYSA-N	3-(3,4-Dihydroxyphenyl)pyruvate
kegg.compound:C04045 keggC:C04045 LQQFFJFGLSKYIR-UHFFFAOYSA-N	3-(3,4-Dihydroxyphenyl)pyruvate 3,4-Dihydroxyphenylpyruvate
seed.compound:cpd02502 seedM:cpd02502 LQQFFJFGLSKYIR-UHFFFAOYSA-M	3-(3,4-Dihydroxyphenyl)pyruvate 3,4-Dihydroxyphenylpyruvate 3,4-dihydroxyphenylpyruvate 3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid 3-(3,4-dihydroxyphenyl)pyruvate
metacyc.compound:34-DIHYDROXYPHENYLPYRUVATE metacycM:34-DIHYDROXYPHENYLPYRUVATE LQQFFJFGLSKYIR-UHFFFAOYSA-M	3-(3,4-dihydroxyphenyl)pyruvate 3,4-dihydroxyphenylpyruvate 3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid
envipath:...b4f35164354f envipathM:...b4f35164354f LQQFFJFGLSKYIR-UHFFFAOYSA-M	compound 0000766
envipath:...7b490b41e538 envipathM:...7b490b41e538 LQQFFJFGLSKYIR-UHFFFAOYSA-M	compound 0044327
chebi:11698 chebi:19890 keggC:M_C04045 seedM:M_cpd02502	secondary/obsolete/fantasy identifier