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

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Diphyllin

	Properties	Image
MNX_ID	MNXM17318
reference	chebi:4645
formula	C₂₁H₁₆O₇
global charge	0
mol weight	380.352
InChIKey	VMEJANRODATDOF-UHFFFAOYSA-N
InChI	InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
SMILES	COC1=C(OC)C=C2C(=C1)C(O)=C1COC(=O)C1=C2C1=CC2=C(C=C1)OCO2

MNX internals

InChI (mnx)	InChI=1/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
SMILES (mnx)	[CH3:1][O:24][C:15]1=[C:16]([O:25][CH3:2])[CH:7]=[C:12]2[C:11](=[CH:6]1)[C:18]([C:10]1=[CH:5][C:17]3=[C:14]([CH:4]=[CH:3]1)[O:27][CH2:9][O:28]3)=[C:19]1[C:13](=[C:20]2[OH:22])[CH2:8][O:26][C:21]1=[O:23]

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:4645 chebi:4645 kegg.compound:C10559 keggC:C10559 VMEJANRODATDOF-UHFFFAOYSA-N	Diphyllin
seed.compound:cpd07445 seedM:cpd07445 VMEJANRODATDOF-UHFFFAOYSA-N	Diphyllin diphyllin
metacyc.compound:CPD-13456 metacycM:CPD-13456 VMEJANRODATDOF-UHFFFAOYSA-N	diphyllin
keggC:M_C10559 seedM:M_cpd07445	secondary/obsolete/fantasy identifier