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

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(+)-sesamin

MNXM100792 is deprecated and here replaced by MNXM725948
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM725948
reference	chebi:66470
formula	C₂₀H₁₈O₆
global charge	0
mol weight	354.358
InChIKey	PEYUIKBAABKQKQ-AFHBHXEDSA-N
InChI	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
SMILES	C1=CC2=C(C=C1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3C1=CC3=C(C=C1)OCO3)OCO2

MNX internals

InChI (mnx)	InChI=1/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:15]2=[C:17]([CH:5]=[C:11]1[C@@H:19]1[C@H:13]3[CH2:7][O:22][C@H:20]([C:12]4=[CH:6][C:18]5=[C:16]([CH:4]=[CH:2]4)[O:24][CH2:10][O:26]5)[C@H:14]3[CH2:8][O:21]1)[O:25][CH2:9][O:23]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66470 chebi:66470 PEYUIKBAABKQKQ-AFHBHXEDSA-N	(+)-sesamin 5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole) Fagarol Sezamin
hmdb:HMDB0034256 PEYUIKBAABKQKQ-AFHBHXEDSA-N	(+)-Sesamin 5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole Asarinin Epi-sesamin Episesamin Fagarol Sesamin Sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer Sesamin, (1R-(1alpha,3aalpha,4beta,6aalpha))-isomer Sezamin Tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-1H,3H-furo[3,4-c]furan asarinin delta-Sesamin
metacyc.compound:CPD-8922 metacycM:CPD-8922 seed.compound:cpd25491 seedM:cpd25491 PEYUIKBAABKQKQ-AFHBHXEDSA-N	(+)-sesamin
kegg.compound:C10882 keggC:C10882 PEYUIKBAABKQKQ-AFHBHXEDSA-N	Sesamin (+)-Sesamin
seed.compound:cpd07768 seedM:cpd07768 PEYUIKBAABKQKQ-AFHBHXEDSA-N	Sesamin sesamin
hmdb:HMDB34256 keggC:M_C10882 seedM:M_cpd07768 seedM:M_cpd25491	secondary/obsolete/fantasy identifier