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dihydro-nogalonic acid methyl ester

PropertiesImage
MNX_IDMNXM11367 Image of MNXM11367
referencechebi:31486
formulaC21H18O8
global charge0
mol weight398.367
InChIKeyPUVXBJLNMVCYJW-UHFFFAOYSA-N
InChIInChI=1S/C21H18O8/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/h3-5,7,9,22-23,27H,6,8H2,1-2H3
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/C21H18O8/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/h3-5,7,9,22-23,27H,6,8H2,1-2H3/t9? Image of MNXM11367
SMILES (mnx)[CH3:1][CH: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])[OH:22]
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
IdentifierDescription

CHEBI:31486
chebi:31486
PUVXBJLNMVCYJW-UHFFFAOYSA-N 		dihydro-nogalonic acid methyl ester
2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-diketo-2-anthryl]acetic acid methyl ester
methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-2-anthryl]acetate
methyl [4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl]acetate

seed.compound:cpd09170
seedM:cpd09170
kegg.compound:C12418
keggC:C12418
PUVXBJLNMVCYJW-UHFFFAOYSA-N 		Dihydro-NAME
Dihydro-nogalonic acid methyl ester

keggC:M_C12418
seedM:M_cpd09170 		secondary/obsolete/fantasy identifier