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

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koaburside

	Properties	Image
MNX_ID	MNXM105977
reference	chebi:68966
formula	C₁₅H₂₂O₉
global charge	0
mol weight	346.332
InChIKey	NBLLRWANAFOKON-ZHZXCYKASA-N
InChI	InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
SMILES	COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
SMILES (mnx)	[CH3:1][O:20][C:8]1=[C:14]([O:22][CH3:3])[C:9]([O:21][CH3:2])=[CH:5][C:7]([O:23][C@H:15]2[C@H:13]([OH:19])[C@@H:12]([OH:18])[C@H:11]([OH:17])[C@@H:10]([CH2:6][OH:16])[O:24]2)=[CH:4]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:68966 chebi:68966 NBLLRWANAFOKON-ZHZXCYKASA-N	koaburside 3,4,5-trimethoxyphenyl beta-D-glucopyranoside
CHEBI:175374 chebi:175374 NBLLRWANAFOKON-UHFFFAOYSA-N	3,4,5-Trimethoxyphenyl glucoside 2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
hmdb:HMDB0041189 NBLLRWANAFOKON-UHFFFAOYSA-N	3,4,5-Trimethoxyphenyl glucoside 2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 3,4,5-Trimethoxyphenyl beta-D-glucopyranoside
hmdb:HMDB41189	secondary/obsolete/fantasy identifier