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

Feedback

stipitatonate

	Properties	Image
MNX_ID	MNXM4109
reference	chebi:57775
formula	C₉H₃O₆
global charge	-1
mol weight	207.117
InChIKey	IECSWTFJOUGQFO-UHFFFAOYSA-M
InChI	InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1
SMILES	O=C1C=C([O-])C2=C(C=C1O)C(=O)OC2=O

MNX internals

InChI (mnx)	InChI=1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)
SMILES (mnx)	[CH:1]1=[C:3]2[C:7](=[C:6]([OH:12])[CH:2]=[C:5]([OH:11])[C:4]1=[O:10])[C:9](=[O:14])[O:15][C:8]2=[O:13]

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:57775 chebi:57775 IECSWTFJOUGQFO-UHFFFAOYSA-M	stipitatonate 7-hydroxy-1,3,6-trioxo-1H,3H,6H-cyclohepta[c]furan-4-olate 7-hydroxy-1,3,6-trioxo-3,6-dihydro-1H-cyclohepta[c]furan-4-olate stipitaton-4-olate
kegg.compound:C02080 keggC:C02080 IECSWTFJOUGQFO-UHFFFAOYSA-N	Stipitatonate
seed.compound:cpd01411 seedM:cpd01411 IECSWTFJOUGQFO-UHFFFAOYSA-M	Stipitatonate stipitatonate
metacyc.compound:CPD-45 metacycM:CPD-45 IECSWTFJOUGQFO-UHFFFAOYSA-M	stipitatonate
CHEBI:16445 chebi:16445 IECSWTFJOUGQFO-UHFFFAOYSA-N	stipitatonic acid 3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride 3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride 4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione Stipitatonate
chebi:15117 chebi:26778 chebi:9273 keggC:M_C02080 seedM:M_cpd01411	secondary/obsolete/fantasy identifier