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

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(-)-epicatechin

	Properties	Image
MNX_ID	MNXM1371117
reference	chebi:90
formula	C₁₅H₁₄O₆
global charge	0
mol weight	290.271
InChIKey	PFTAWBLQPZVEMU-UKRRQHHQSA-N
InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES	OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)O2)C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][C:10]([OH:17])=[C:12]([OH:19])[CH:3]=[C:7]1[C@@H:15]1[C@H:13]([OH:20])[CH2:6][C:9]2=[C:11]([OH:18])[CH:4]=[C:8]([OH:16])[CH:5]=[C:14]2[O:21]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:90 chebi:90 PFTAWBLQPZVEMU-UKRRQHHQSA-N	(-)-epicatechin (-)-Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
sabiork.compound:11814 sabiorkM:11814 kegg.compound:C09727 keggC:C09727 PFTAWBLQPZVEMU-UKRRQHHQSA-N	(-)-Epicatechin
seed.compound:cpd06619 seedM:cpd06619 PFTAWBLQPZVEMU-UKRRQHHQSA-N	(-)-Epicatechin (-)-epicatechin 2,3-cis-epicatechin epicatechin
metacyc.compound:CPD-7630 metacycM:CPD-7630 PFTAWBLQPZVEMU-UKRRQHHQSA-N	(-)-epicatechin 2,3-cis-epicatechin epicatechin
lipidmaps:LMPK12020003 lipidmapsM:LMPK12020003 PFTAWBLQPZVEMU-UKRRQHHQSA-N	Epicatechin
hmdb:HMDB0001871 PFTAWBLQPZVEMU-UKRRQHHQSA-N	Epicatechin (+)-Catechin (+)-Cyanidanol (+)-Cyanidanol-3 (-)-Epicatechin (-)-Epicatechol (2R,3R)-(-)-Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 3,3',4',5,7-Flavanpentol 3,3',4',5,7-Pentahydroxyflavane Acid, catechinic Acid, catechuic Catechin Catechinic acid Catechuic acid Catergen Cianidanol Cyanidanol 3 Cyanidanol-3 Epi-catechin Epicatechol Epigallocatechin KB 53 KB-53 L(-)-Epicatechin L-Acacatechin L-Epicatechin L-Epicatechol Zyma alpha-Catechin ent-epicatechin
hmdb:HMDB01871 chebi:18484 keggC:M_C09727 seedM:M_cpd06619	secondary/obsolete/fantasy identifier