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

Feedback

(-)-secoisolariciresinol

	Properties	Image
MNX_ID	MNXM9367
reference	chebi:65004
formula	C₂₀H₂₆O₆
global charge	0
mol weight	362.422
InChIKey	PUETUDUXMCLALY-HOTGVXAUSA-N
InChI	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
SMILES	COC1=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=CC=C1O

MNX internals

InChI (mnx)	InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
SMILES (mnx)	[CH3:1][O:25][C:19]1=[C:17]([OH:23])[CH:5]=[CH:3][C:13]([CH2:7][C@@H:15]([CH2:11][OH:21])[C@@H:16]([CH2:8][C:14]2=[CH:10][C:20]([O:26][CH3:2])=[C:18]([OH:24])[CH:6]=[CH:4]2)[CH2:12][OH:22])=[CH:9]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:65004 chebi:65004 PUETUDUXMCLALY-HOTGVXAUSA-N	(-)-secoisolariciresinol (-)-Secoisolariciresinol (2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol Secoisolariciresinol
metacyc.compound:CPD-8909 metacycM:CPD-8909 PUETUDUXMCLALY-HOTGVXAUSA-N	(-)-secoisolariciresinol 8R,8'R-secoisolariciresinol RR-secoisolariciresinol
kegg.compound:C18167 keggC:C18167 PUETUDUXMCLALY-HOTGVXAUSA-N	Secoisolariciresinol (-)-Secoisolariciresinol
seed.compound:cpd19437 seedM:cpd19437 PUETUDUXMCLALY-HOTGVXAUSA-N	Secoisolariciresinol (-)-Secoisolariciresinol (-)-secoisolariciresinol 8R,8'R-secoisolariciresinol RR-secoisolariciresinol
hmdb:HMDB0013692 PUETUDUXMCLALY-HOTGVXAUSA-N	Secoisolariciresinol (-)-Secoisolariciresinol (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol (8R,8'R)-(-)-Secoisolariciresinol 2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)-1,4-butanediol 2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol 2,3-Divanillyl-1,4-butanediol Knotolan Secoisolariciresinol, (r,s)-isomer seco-Isolariciresinol secoisolariciresinol
hmdb:HMDB13692 keggC:M_C18167 seedM:M_cpd19437	secondary/obsolete/fantasy identifier