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deoxynogalonate

MNXM9681 is deprecated and here replaced by MNXM1372578
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372578 Image of MNXM1372578
referencechebi:84900
formulaC20H15O7
global charge-1
mol weight367.333
InChIKeyYUGKGSBEHZYJDB-UHFFFAOYSA-M
InChIInChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1
SMILESCC(=O)CC(=O)C1=C(CC(=O)[O-])C=C2CC3=CC=CC(O)=C3C(=O)C2=C1O
MNX internals
InChI (mnx)InChI=1/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25) Image of MNXM1372578
SMILES (mnx)[CH3:1][C:9]([CH2:5][C:14]([C:17]1=[C:12]([CH2:8][C:15](=[O:24])[OH:25])[CH:7]=[C:11]2[CH2:6][C:10]3=[C:16]([C:13]([OH:22])=[CH:4][CH:2]=[CH:3]3)[C:19](=[O:26])[C:18]2=[C:20]1[OH:27])=[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
IdentifierDescription

CHEBI:84900
chebi:84900
YUGKGSBEHZYJDB-UHFFFAOYSA-M 		deoxynogalonate
12-deoxynogalonate(1-)
[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate

CHEBI:81873
chebi:81873
YUGKGSBEHZYJDB-UHFFFAOYSA-N 		12-deoxynogalonic acid
[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid

kegg.compound:C18629
keggC:C18629
YUGKGSBEHZYJDB-UHFFFAOYSA-N 		Deoxynogalonate
12-Deoxynogalonic acid

metacyc.compound:CPD-17516
metacycM:CPD-17516
YUGKGSBEHZYJDB-UHFFFAOYSA-M 		deoxynogalonate
12-deoxynogalonate
12-deoxynogalonic acid
[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate

keggC:M_C18629 		secondary/obsolete/fantasy identifier