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

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5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl

	Properties	Image
MNX_ID	MNXM151335
reference	chebi:89538
formula	C₁₂H₁₄O₇S
global charge	0
mol weight	302.304
InChIKey	FXGBBWWEXQWRKV-UHFFFAOYSA-N
InChI	InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3
SMILES	COS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

MNX internals

InChI (mnx)	InChI=1/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3/t10?
SMILES (mnx)	[CH3:1][O:17][S:20](=[O:15])(=[O:16])[O:19][C:11]1=[CH:6][C:8]([CH2:5][CH:10]2[CH2:2][CH2:3][C:12](=[O:14])[O:18]2)=[CH:4][C:9]([OH:13])=[CH:7]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:89538 chebi:89538 FXGBBWWEXQWRKV-UHFFFAOYSA-N	5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl 3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate
hmdb:HMDB0060031 FXGBBWWEXQWRKV-UHFFFAOYSA-N	5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfuric acid 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphate 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphuric acid 3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfate-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphate-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfate-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphuric acid-O-methyl
hmdb:HMDB60031	secondary/obsolete/fantasy identifier