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

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gadusol

	Properties	Image
MNX_ID	MNXM167762
reference	chebi:228248
formula	C₈H₁₁O₆
global charge	-1
mol weight	203.17
InChIKey	KENOUOLPKKQXMX-JGVFFNPUSA-M
InChI	InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/p-1/t7-,8+/m0/s1
SMILES	COC1=C([O-])[C@H](O)[C@](O)(CO)CC1=O

MNX internals

InChI (mnx)	InChI=1/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/t7-,8+/m0/s1
SMILES (mnx)	[CH3:1][O:14][C:6]1=[C:5]([OH:11])[C@H:7]([OH:12])[C@@:8]([CH2:3][OH:9])([OH:13])[CH2:2][C:4]1=[O:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:228248 chebi:228248 KENOUOLPKKQXMX-JGVFFNPUSA-M	gadusol gadusol(1-)
seed.compound:cpd32838 seedM:cpd32838 KENOUOLPKKQXMX-JGVFFNPUSA-M	(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one gadusol
kegg.compound:C22846 keggC:C22846 KENOUOLPKKQXMX-JGVFFNPUSA-N	Gadusol (4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
metacyc.compound:CPD-18772 metacycM:CPD-18772 KENOUOLPKKQXMX-JGVFFNPUSA-N	gadusol (4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
keggC:M_C22846 seedM:M_cpd32838	secondary/obsolete/fantasy identifier