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methyl nogalonate

MNXM5244 is deprecated and here replaced by MNXM1370098
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370098 Image of MNXM1370098
referencechebi:84345
formulaC21H15O8
global charge-1
mol weight395.343
InChIKeyQBPKMZSXGLNWOB-UHFFFAOYSA-M
InChIInChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3/p-1
SMILESCOC(=O)CC1=CC2=C(C(=O)C3=C([O-])C=CC=C3C2=O)C(O)=C1C(=O)CC(C)=O
MNX internals
InChI (mnx)InChI=1/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3 Image of MNXM1370098
SMILES (mnx)[CH3:1][C:9]([CH2:6][C:14]([C:16]1=[C:10]([CH2:8][C:15](=[O:25])[O:29][CH3:2])[CH:7]=[C:12]2[C:18](=[C:20]1[OH:27])[C:21](=[O:28])[C:17]1=[C:11]([CH:4]=[CH:3][CH:5]=[C:13]1[OH:23])[C:19]2=[O:26])=[O:24])=[O:22]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:84345
chebi:84345
QBPKMZSXGLNWOB-UHFFFAOYSA-M 		methyl nogalonate
7-acetoacetyl-8-hydroxy-6-(2-methoxy-2-oxoethyl)-9,10-dioxo-9,10-dihydroanthracen-1-olate
methyl nogalonate(1-)
nogalonic acid methyl ester(1-)

kegg.compound:C12415
keggC:C12415
QBPKMZSXGLNWOB-UHFFFAOYSA-N 		Methyl nogalonate
Methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate
NAME
Nogalonic acid methyl ester

vmhM:nglntme
vmhmetabolite:nglntme
QBPKMZSXGLNWOB-UHFFFAOYSA-N 		Nogalonic acid methyl ester

CHEBI:85142
chebi:85142
QBPKMZSXGLNWOB-UHFFFAOYSA-N 		methyl nogalonate
methyl (3-acetoacetyl-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetate
nogalonic acid methyl ester

metacyc.compound:CPD-15806
metacycM:CPD-15806
QBPKMZSXGLNWOB-UHFFFAOYSA-N 		methyl nogalonate
methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate
nogalonic acid methyl ester

chebi:31916
keggC:M_C12415
vmhM:M_nglntme 		secondary/obsolete/fantasy identifier