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

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3-(6'-Methylthio)hexylmalic acid

	Properties	Image
MNX_ID	MNXM5507
reference	chebi:80973
formula	C₁₁H₂₀O₅S
global charge	0
mol weight	264.343
InChIKey	LQQZHLHCFSCJCU-UHFFFAOYSA-N
InChI	InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
SMILES	CSCCCCCCC(C(=O)O)C(O)C(=O)O

MNX internals

InChI (mnx)	InChI=1/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8?,9?
SMILES (mnx)	[CH3:1][S:17][CH2:7][CH2:5][CH2:3][CH2:2][CH2:4][CH2:6][CH:8]([CH:9]([C:11](=[O:15])[OH:16])[OH:12])[C:10](=[O:13])[OH:14]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:80973 chebi:80973 kegg.compound:C17227 keggC:C17227 LQQZHLHCFSCJCU-UHFFFAOYSA-N	3-(6'-Methylthio)hexylmalic acid 3-(6'-Methylthio)hexylmalate
seed.compound:cpd17417 seedM:cpd17417 LQQZHLHCFSCJCU-UHFFFAOYSA-L	3-(6'-Methylthio)hexylmalate 3-(6'-Methylthio)hexylmalic acid 3-(6'-methylthio)hexylmalate 3-(6'-methylthio)hexylmalic acid 3-[(6'-methylsulfanyl)hexyl]malate 3-[(6'-methylthio)hexyl]malate 3-[(6'-methylthio)hexyl]malic acid
hmdb:HMDB0304111 LQQZHLHCFSCJCU-UHFFFAOYSA-L	3-(6'-methylthio)hexylmalate 2-Hydroxy-3-[6-(methylsulfanyl)hexyl]butanedioic acid 2-Hydroxy-3-[6-(methylsulphanyl)hexyl]butanedioate 2-Hydroxy-3-[6-(methylsulphanyl)hexyl]butanedioic acid 2-hydroxy-3-[6-(methylsulfanyl)hexyl]butanedioate 3-(6'-methylthio)Hexylmalic acid
metacyc.compound:CPDQT-39 metacycM:CPDQT-39 LQQZHLHCFSCJCU-UHFFFAOYSA-L	3-[(6'-methylsulfanyl)hexyl]malate 3-[(6'-methylthio)hexyl]malate 3-[(6'-methylthio)hexyl]malic acid
keggC:M_C17227 seedM:M_cpd17417	secondary/obsolete/fantasy identifier