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

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nogalonate

MNXM8943 is deprecated and here replaced by MNXM1372527
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1372527
reference	chebi:84897
formula	C₂₀H₁₂O₈
global charge	-2
mol weight	380.308
InChIKey	WTOVDVFGOSWBFR-UHFFFAOYSA-L
InChI	InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-2
SMILES	CC(=O)CC(=O)C1=C(CC(=O)[O-])C=C2C(=O)C3=CC=CC([O-])=C3C(=O)C2=C1O

MNX internals

InChI (mnx)	InChI=1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)
SMILES (mnx)	[CH3:1][C:8]([CH2:5][C:13]([C:15]1=[C:9]([CH2:7][C:14](=[O:24])[OH:25])[CH:6]=[C:11]2[C:17](=[C:19]1[OH:27])[C:20](=[O:28])[C:16]1=[C:10]([CH:3]=[CH:2][CH:4]=[C:12]1[OH:22])[C:18]2=[O:26])=[O:23])=[O:21]

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:84897 chebi:84897 WTOVDVFGOSWBFR-UHFFFAOYSA-L	nogalonate [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate [4-hydroxy-5-oxido-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate nogalonate(2-)
kegg.compound:C12416 keggC:C12416 WTOVDVFGOSWBFR-UHFFFAOYSA-N	Nogalonate Nogalonic acid
vmhM:nglnt vmhmetabolite:nglnt WTOVDVFGOSWBFR-UHFFFAOYSA-N	Nogalonic acid
metacyc.compound:CPD-17517 metacycM:CPD-17517 WTOVDVFGOSWBFR-UHFFFAOYSA-M	nogalonate [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate nogalonic acid
CHEBI:31915 chebi:31915 WTOVDVFGOSWBFR-UHFFFAOYSA-N	nogalonic acid [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid
keggC:M_C12416 vmhM:M_nglnt	secondary/obsolete/fantasy identifier