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

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aspulvinone E

MNXM4473 is deprecated and here replaced by MNXM1369542
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1369542
reference	chebi:58240
formula	C₁₇H₁₁O₅
global charge	-1
mol weight	295.27
InChIKey	BNNVVTQUWNGKPH-ZROIWOOFSA-M
InChI	InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-
SMILES	O=C1O/C(=C\C2=CC=C(O)C=C2)C([O-])=C1C1=CC=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-
SMILES (mnx)	[CH:1]1=[CH:5][C:12]([OH:18])=[CH:6][CH:2]=[C:10]1/[CH:9]=[C:14]1/[C:16]([OH:20])=[C:15]([C:11]2=[CH:4][CH:8]=[C:13]([OH:19])[CH:7]=[CH:3]2)[C:17](=[O:21])[O:22]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58240 chebi:58240 BNNVVTQUWNGKPH-ZROIWOOFSA-M	aspulvinone E (2Z)-2-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate (2Z)-4-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-5-oxo-2,5-dihydrofuran-3-olate aspulvinone E anion aspulvinone E(1-)
vmhM:aspvne vmhmetabolite:aspvne BNNVVTQUWNGKPH-ZROIWOOFSA-N	Aspulvinone E
kegg.compound:C02006 keggC:C02006 BNNVVTQUWNGKPH-ZROIWOOFSA-N	Aspulvinone E (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-2(5H)-furanone
metacyc.compound:ASPULVINONE-E metacycM:ASPULVINONE-E BNNVVTQUWNGKPH-ZROIWOOFSA-M	aspulvinone E
CHEBI:17704 chebi:17704 BNNVVTQUWNGKPH-ZROIWOOFSA-N	aspulvinone E (5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2(5H)-one (5Z)-4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one Aspulvinone E
chebi:13863 chebi:22666 chebi:2891 keggC:M_C02006 vmhM:M_aspvne	secondary/obsolete/fantasy identifier