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

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Sesamolin

	Properties	Image
MNX_ID	MNXM9358
reference	chebi:175751
formula	C₂₀H₁₈O₇
global charge	0
mol weight	370.357
InChIKey	ZZMNWJVJUKMZJY-AFHBHXEDSA-N
InChI	InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
SMILES	C1=C(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC=C3OCOC3=C2)C=C2OCOC2=C1

MNX internals

InChI (mnx)	InChI=1/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(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]([O:27][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)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175751 chebi:175751 ZZMNWJVJUKMZJY-AFHBHXEDSA-N	Sesamolin 5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]oxy]-1,3-benzodioxole
metacyc.compound:CPD-8928 metacycM:CPD-8928 seed.compound:cpd25493 seedM:cpd25493 ZZMNWJVJUKMZJY-AFHBHXEDSA-N	(+)-sesamolin
seedM:M_cpd25493	secondary/obsolete/fantasy identifier