MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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prunetin

	Properties	Image
MNX_ID	MNXM9059
reference	chebi:147403
formula	C₁₆H₁₁O₅
global charge	-1
mol weight	283.259
InChIKey	KQMVAGISDHMXJJ-UHFFFAOYSA-M
InChI	InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1
SMILES	COC1=CC([O-])=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1

MNX internals

InChI (mnx)	InChI=1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES (mnx)	[CH3:1][O:20][C:11]1=[CH:6][C:13]([OH:18])=[C:15]2[C:14](=[CH:7]1)[O:21][CH:8]=[C:12]([C:9]1=[CH:3][CH:5]=[C:10]([OH:17])[CH:4]=[CH:2]1)[C:16]2=[O:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:147403 chebi:147403 KQMVAGISDHMXJJ-UHFFFAOYSA-M	prunetin 3-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-5-olate 3-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-5-olate prunetin-5-olate
sabiork.compound:12603 sabiorkM:12603 kegg.compound:C10521 keggC:C10521 KQMVAGISDHMXJJ-UHFFFAOYSA-N	Prunetin
hmdb:HMDB0034127 KQMVAGISDHMXJJ-UHFFFAOYSA-N	Prunetin 4',5-Dihydroxy-7-methoxygenistein 4',5-Dihydroxy-7-methoxyisoflavone 5,4'-Dihydroxy-7-methoxyisoflavone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9ci 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 7-O-Methyl-genistein Isoflavone, 4',5-dihydroxy-7-methoxy- (7ci,8ci) Padmakastein Prunusetin prunetin
lipidmaps:LMPK12050353 lipidmapsM:LMPK12050353 KQMVAGISDHMXJJ-UHFFFAOYSA-N	Prunetin 5,4'-Dihydroxy-7-methoxyisoflavone Prunusetin
seed.compound:cpd07407 seedM:cpd07407 KQMVAGISDHMXJJ-UHFFFAOYSA-N	Prunetin prunetin
metacyc.compound:CPD-3521 metacycM:CPD-3521 KQMVAGISDHMXJJ-UHFFFAOYSA-N	prunetin
CHEBI:8600 chebi:8600 KQMVAGISDHMXJJ-UHFFFAOYSA-N	prunetin 4',5-dihydroxy-7-methoxygenistein 4',5-dihydroxy-7-methoxyisoflavone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 7-O-methyl-genistein Padmakastein Prunetin Prunusetin
hmdb:HMDB34127 keggC:M_C10521 seedM:M_cpd07407	secondary/obsolete/fantasy identifier