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

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isopimpinellin

	Properties	Image
MNX_ID	MNXM5796
reference	chebi:28853
formula	C₁₃H₁₀O₅
global charge	0
mol weight	246.218
InChIKey	DFMAXQKDIGCMTL-UHFFFAOYSA-N
InChI	InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILES	COC1=C2C=COC2=C(OC)C2=C1C=CC(=O)O2

MNX internals

InChI (mnx)	InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILES (mnx)	[CH3:1][O:15][C:10]1=[C:7]2[CH:3]=[CH:4][C:9](=[O:14])[O:18][C:12]2=[C:13]([O:16][CH3:2])[C:11]2=[C:8]1[CH:5]=[CH:6][O:17]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28853 chebi:28853 DFMAXQKDIGCMTL-UHFFFAOYSA-N	isopimpinellin 4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one 5,8-Dimethoxypsoralen 5,8-Dimethoxypsoralene Isopimpinellin
vmhM:dmxsprln vmhmetabolite:dmxsprln DFMAXQKDIGCMTL-UHFFFAOYSA-N	5,8-Dimethoxypsoralen
hmdb:HMDB0034312 DFMAXQKDIGCMTL-UHFFFAOYSA-N	Isopimpinellin 4,9-Dimethoxy-7-oxofuro[3,2-g]chromene 4,9-Dimethoxy-7H-furo(3,2-g) (1)benzopyran-7-one 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9ci 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one 4,9-Dimethoxy-furo[3,2-g]chromen-7-one 4,9-Dimethoxypsoralen 4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one 5, 8-Dimethoxypsoralene 5,8-Dimethoxy-6,7-furanocoumarin 5,8-Dimethoxypsoralen 5,8-Dimethoxypsoralene 7H-furo(3,2-g)(1)Benzopyran-7-one, 4,9-dimethoxy- (8ci) Dimethylpsoralen Isopimpinellin (4,9-dimethoxypsoralen) isopimpinellin
kegg.compound:C02162 keggC:C02162 DFMAXQKDIGCMTL-UHFFFAOYSA-N	Isopimpinellin 5,8-Dimethoxypsoralen
seed.compound:cpd01463 seedM:cpd01463 DFMAXQKDIGCMTL-UHFFFAOYSA-N	Isopimpinellin 5,8-Dimethoxypsoralen 5,8-dimethoxypsoralen 5,8-dimethoxypsoralene Dimethylpsoralen dimethylpsoralen isopimpinellin
metacyc.compound:CPD-15049 metacycM:CPD-15049 DFMAXQKDIGCMTL-UHFFFAOYSA-N	isopimpinellin 5,8-dimethoxypsoralen
hmdb:HMDB34312 chebi:23815 chebi:6040 keggC:M_C02162 seedM:M_cpd01463 vmhM:M_dmxsprln	secondary/obsolete/fantasy identifier