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

Feedback

digallate

	Properties	Image
MNX_ID	MNXM4570
reference	chebi:17866
formula	C₁₄H₉O₉
global charge	-1
mol weight	321.217
InChIKey	COVFEVWNJUOYRL-UHFFFAOYSA-M
InChI	InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1
SMILES	O=C([O-])C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

MNX internals

InChI (mnx)	InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
SMILES (mnx)	[CH:1]1=[C:5]([C:13](=[O:20])[OH:21])[CH:4]=[C:10]([O:23][C:14]([C:6]2=[CH:2][C:7]([OH:15])=[C:11]([OH:18])[C:8]([OH:16])=[CH:3]2)=[O:22])[C:12]([OH:19])=[C:9]1[OH:17]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17866 chebi:17866 COVFEVWNJUOYRL-UHFFFAOYSA-M	digallate 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
vmhM:dglt vmhmetabolite:dglt COVFEVWNJUOYRL-UHFFFAOYSA-M	Digallate
kegg.compound:C01572 keggC:C01572 COVFEVWNJUOYRL-UHFFFAOYSA-N	Digallate Digallic acid
seed.compound:cpd01108 seedM:cpd01108 COVFEVWNJUOYRL-UHFFFAOYSA-M	Digallate Digallic acid digallate digallic acid
metacyc.compound:CPD-1118 metacycM:CPD-1118 COVFEVWNJUOYRL-UHFFFAOYSA-M	digallate digallic acid
CHEBI:30814 chebi:30814 COVFEVWNJUOYRL-UHFFFAOYSA-N	digallic acid 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid Digallic acid Gallic acid 3-monogallate
chebi:14142 chebi:23722 chebi:23723 chebi:4543 keggC:M_C01572 seedM:M_cpd01108 vmhM:M_dglt	secondary/obsolete/fantasy identifier