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

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isoderrone

	Properties	Image
MNX_ID	MNXM105814
reference	chebi:69748
formula	C₂₀H₁₆O₅
global charge	0
mol weight	336.343
InChIKey	WTNXJYOYGPGIJK-UHFFFAOYSA-N
InChI	InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3
SMILES	CC1(C)C=CC2=CC(C3=COC4=C(C3=O)C(O)=CC(O)=C4)=CC=C2O1

MNX internals

InChI (mnx)	InChI=1/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3
SMILES (mnx)	[CH3:1][C:20]1([CH3:2])[CH:6]=[CH:5][C:12]2=[C:16]([CH:4]=[CH:3][C:11]([C:14]3=[CH:10][O:24][C:17]4=[CH:9][C:13]([OH:21])=[CH:8][C:15]([OH:22])=[C:18]4[C:19]3=[O:23])=[CH:7]2)[O:25]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:69748 chebi:69748 WTNXJYOYGPGIJK-UHFFFAOYSA-N	isoderrone 3-(2,2-dimethylchromen-7-yl)-5,7-dihydroxychromen-4-one 5,7-dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bi-1-benzopyran]-4-one 5,7-dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone
lipidmaps:LMPK12050207 lipidmapsM:LMPK12050207 WTNXJYOYGPGIJK-UHFFFAOYSA-N	Isoderrone 5,7-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone