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

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neopatulin

	Properties	Image
MNX_ID	MNXM148377
reference	chebi:145111
formula	C₇H₆O₄
global charge	0
mol weight	154.121
InChIKey	ZGBMSNKHUHZKEP-UHFFFAOYSA-N
InChI	InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2
SMILES	O=C1C=C2COC(O)C=C2O1

MNX internals

InChI (mnx)	InChI=1/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2/t6?
SMILES (mnx)	[CH:1]1=[C:4]2[CH2:3][O:10][CH:6]([OH:8])[CH:2]=[C:5]2[O:11][C:7]1=[O:9]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:145111 chebi:145111 ZGBMSNKHUHZKEP-UHFFFAOYSA-N	neopatulin 3-hydroxy-4,9-dioxabicyclo[4.3.0]nona-1,6-dien-8-one 6-hydroxy-4H-furo[3,2-c]pyran-2(6H)-one isopatulin
seed.compound:cpd31714 seedM:cpd31714 ZGBMSNKHUHZKEP-UHFFFAOYSA-N	isopatulin neopatulin
metacyc.compound:CPD-16725 metacycM:CPD-16725 ZGBMSNKHUHZKEP-UHFFFAOYSA-N	neopatulin isopatulin
seedM:M_cpd31714	secondary/obsolete/fantasy identifier