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aklanonate

MNXM7035 is deprecated and here replaced by MNXM1370806
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370806 Image of MNXM1370806
referencechebi:77987
formulaC21H14O8
global charge-2
mol weight394.335
InChIKeyOSKHFTHBEFJNCM-UHFFFAOYSA-L
InChIInChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-2
SMILESCCC(=O)CC(=O)C1=C(CC(=O)[O-])C=C2C(=O)C3=C(C(=O)C2=C1O)C([O-])=CC=C3
MNX internals
InChI (mnx)InChI=1/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26) Image of MNXM1370806
SMILES (mnx)[CH3:1][CH2:2][C:10]([CH2:8][C:14]([C:16]1=[C:9]([CH2:7][C:15](=[O:25])[OH:26])[CH:6]=[C:12]2[C:18](=[C:20]1[OH:28])[C:21](=[O:29])[C:17]1=[C:11]([CH:4]=[CH:3][CH:5]=[C:13]1[OH:23])[C:19]2=[O:27])=[O:24])=[O: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:77987
chebi:77987
OSKHFTHBEFJNCM-UHFFFAOYSA-L 		aklanonate
[4-hydroxy-5-oxido-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate
aklanonate(2-)

kegg.compound:C12421
keggC:C12421
OSKHFTHBEFJNCM-UHFFFAOYSA-N 		Aklanonate
Aklanonic acid
[4,5-Dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid

vmhM:aklnnt
vmhmetabolite:aklnnt
OSKHFTHBEFJNCM-UHFFFAOYSA-N 		Aklanonic acid

CHEBI:75309
chebi:75309
OSKHFTHBEFJNCM-UHFFFAOYSA-M 		aklanonate
[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate

metacyc.compound:CPD-15738
metacycM:CPD-15738
OSKHFTHBEFJNCM-UHFFFAOYSA-M 		aklanonate
aklanonic acid

CHEBI:31178
chebi:31178
OSKHFTHBEFJNCM-UHFFFAOYSA-N 		aklanonic acid
9,10-dioxo-9,10-dihydro-4,5-dihydroxy-3-(1-hydroxy-3-oxo-1-pentenyl)-2-anthraceneacetic acid
[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid

keggC:M_C12421
vmhM:M_aklnnt 		secondary/obsolete/fantasy identifier