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

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puberulate

	Properties	Image
MNX_ID	MNXM168939
reference	metacycM:CPD-18154
formula	C₈H₅O₆
global charge	-1
mol weight	197.122
InChIKey	RRDGXYZZWSIADF-UHFFFAOYSA-M
InChI	InChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)/p-1
SMILES	O=C([O-])C1=CC(=O)C(O)=C(O)C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)
SMILES (mnx)	[CH:1]1=[C:3]([C:8](=[O:13])[OH:14])[CH:2]=[C:5]([OH:10])[C:7](=[O:12])[C:6]([OH:11])=[C:4]1[OH:9]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-18154 metacycM:CPD-18154 RRDGXYZZWSIADF-UHFFFAOYSA-M	puberulate 4,5,6-trihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylate puberulic acid
seed.compound:cpd31502 seedM:cpd31502 RRDGXYZZWSIADF-UHFFFAOYSA-L	puberulate puberulic acid
seedM:M_cpd31502	secondary/obsolete/fantasy identifier