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

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demethylsuberosin

	Properties	Image
MNX_ID	MNXM104295
reference	chebi:69042
formula	C₁₄H₁₄O₃
global charge	0
mol weight	230.263
InChIKey	FIDUIAPDSKSUGO-UHFFFAOYSA-N
InChI	InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
SMILES	CC(C)=CCC1=C(O)C=C2OC(=O)C=CC2=C1

MNX internals

InChI (mnx)	InChI=1/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
SMILES (mnx)	[CH3:1][C:9]([CH3:2])=[CH:3][CH2:4][C:10]1=[C:12]([OH:15])[CH:8]=[C:13]2[C:11](=[CH:7]1)[CH:5]=[CH:6][C:14](=[O:16])[O:17]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:69042 chebi:69042 FIDUIAPDSKSUGO-UHFFFAOYSA-N	demethylsuberosin 7-demethylsuberosin 7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 7-hydroxy-6-prenylcoumarin
kegg.compound:C18083 keggC:C18083 FIDUIAPDSKSUGO-UHFFFAOYSA-N	Demethylsuberosin 7-Demethylsuberosin
seed.compound:cpd18064 seedM:cpd18064 FIDUIAPDSKSUGO-UHFFFAOYSA-N	Demethylsuberosin 7-Demethylsuberosin 7-demethylsuberosin 7-hydroxy-6-prenyl-1-benzopyran-2-one demethylsuberosin
hmdb:HMDB0304330 FIDUIAPDSKSUGO-UHFFFAOYSA-N	demethylsuberosin 7-Demethylsuberosin 7-Hydroxy-6-prenylcoumarin 7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one Demethylsuberosin
metacyc.compound:CPD-8192 metacycM:CPD-8192 FIDUIAPDSKSUGO-UHFFFAOYSA-N	demethylsuberosin 7-demethylsuberosin 7-hydroxy-6-prenyl-1-benzopyran-2-one
keggC:M_C18083 seedM:M_cpd18064	secondary/obsolete/fantasy identifier