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

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Pergillin

	Properties	Image
MNX_ID	MNXM129162
reference	chebi:174424
formula	C₁₅H₁₆O₄
global charge	0
mol weight	260.289
InChIKey	MKXDAWJZYZIEIP-UHFFFAOYSA-N
InChI	InChI=1S/C15H16O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,17H,6-7H2,1-3H3
SMILES	CC(C)=C1OC2=C(C=CC3=C2COC(C)(O)C3)C1=O

MNX internals

InChI (mnx)	InChI=1/C15H16O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,17H,6-7H2,1-3H3/t15?
SMILES (mnx)	[CH3:1][C:8]([CH3:2])=[C:13]1[C:12](=[O:16])[C:10]2=[C:14]([C:11]3=[C:9]([CH:4]=[CH:5]2)[CH2:6][C:15]([CH3:3])([OH:17])[O:18][CH2:7]3)[O:19]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:174424 chebi:174424 MKXDAWJZYZIEIP-UHFFFAOYSA-N	Pergillin 7-hydroxy-7-methyl-2-propan-2-ylidene-6,9-dihydrouro[3,2-h]isochromen-3-one
hmdb:HMDB0039592 MKXDAWJZYZIEIP-UHFFFAOYSA-N	Pergillin 11-hydroxy-11-methyl-4-(propan-2-ylidene)-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-5-one 6,9-dihydro-7-Hydroxy-7-methyl-2-(1-methylethylidene)-7H-furo[3,2-H][2]benzopyran-3(2H)-one, 9ci pergillin
hmdb:HMDB39592	secondary/obsolete/fantasy identifier