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

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sesaminol

	Properties	Image
MNX_ID	MNXM114425
reference	chebi:145778
formula	C₂₀H₁₈O₇
global charge	0
mol weight	370.357
InChIKey	KQRXQIPRDKVZPW-ISZNXKAUSA-N
InChI	InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1
SMILES	OC1=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/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][C:15]2=[C:16]([CH:3]=[C:10]1[C@@H:19]1[C@H:12]3[CH2:6][O:23][C@H:20]([C:11]4=[CH:4][C:17]5=[C:18]([CH:5]=[C:14]4[OH:21])[O:27][CH2:9][O:26]5)[C@H:13]3[CH2:7][O:22]1)[O:25][CH2:8][O:24]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:145778 chebi:145778 KQRXQIPRDKVZPW-ISZNXKAUSA-N	sesaminol (+)-sesaminol (1S-(1alpha,3aalpha,4alpha,6aalpha))-6-(4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-1,3-benzodioxol-5-ol 6-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol-5-ol justisolin
metacyc.compound:CPD-14837 metacycM:CPD-14837 seed.compound:cpd32703 seedM:cpd32703 KQRXQIPRDKVZPW-ISZNXKAUSA-N	(+)-sesaminol
seedM:M_cpd32703	secondary/obsolete/fantasy identifier