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nogalaviketone

PropertiesImage
MNX_IDMNXM12475 Image of MNXM12475
referencechebi:84342
formulaC21H15O8
global charge-1
mol weight395.343
InChIKeyNIJCZTKHKOATFT-KKSFZXQISA-M
InChIInChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1
SMILESCOC(=O)[C@@H]1C2=CC3=C(C(=O)C4=C(O)C=CC=C4C3=O)C([O-])=C2C(=O)C[C@]1(C)O
MNX internals
InChI (mnx)InChI=1/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1 Image of MNXM12475
SMILES (mnx)[CH3:1][C@:21]1([OH:28])[CH2:7][C:12](=[O:23])[C:14]2=[C:9]([CH:6]=[C:10]3[C:15](=[C:19]2[OH:26])[C:18](=[O:25])[C:13]2=[C:8]([CH:4]=[CH:3][CH:5]=[C:11]2[OH:22])[C:17]3=[O:24])[C@H:16]1[C:20](=[O:27])[O:29][CH3:2]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:84342
chebi:84342
NIJCZTKHKOATFT-KKSFZXQISA-M 		nogalaviketone
(1R,2S)-2,7-dihydroxy-1-(methoxycarbonyl)-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate
nogalaviketone(1-)

kegg.compound:C18630
keggC:C18630
NIJCZTKHKOATFT-KKSFZXQISA-N 		Nogalaviketone
Methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

seed.compound:cpd19893
seedM:cpd19893
NIJCZTKHKOATFT-KKSFZXQISA-N 		Nogalaviketone
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
nogalaviketone

CHEBI:81874
chebi:81874
NIJCZTKHKOATFT-KKSFZXQISA-N 		nogalaviketone
methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

metacyc.compound:CPD-15808
metacycM:CPD-15808
NIJCZTKHKOATFT-KKSFZXQISA-N 		nogalaviketone
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

keggC:M_C18630
seedM:M_cpd19893 		secondary/obsolete/fantasy identifier