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

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asparagusate

	Properties	Image
MNX_ID	MNXM3917
reference	chebi:13862
formula	C₄H₅O₂S₂
global charge	-1
mol weight	149.216
InChIKey	AYGMEFRECNWRJC-UHFFFAOYSA-M
InChI	InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1
SMILES	O=C([O-])C1CSSC1

MNX internals

InChI (mnx)	InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
SMILES (mnx)	[CH2:1]1[CH:3]([C:4](=[O:5])[OH:6])[CH2:2][S:8][S:7]1

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:13862 chebi:13862 AYGMEFRECNWRJC-UHFFFAOYSA-M	asparagusate 1,2-dithiolane-4-carboxylate
vmhM:aspgst vmhmetabolite:aspgst AYGMEFRECNWRJC-UHFFFAOYSA-N	Asparagusate
kegg.compound:C01892 keggC:C01892 AYGMEFRECNWRJC-UHFFFAOYSA-N	Asparagusate 1,2-Dithiolane-4-carboxylate Asparagusic acid
seed.compound:cpd01300 seedM:cpd01300 AYGMEFRECNWRJC-UHFFFAOYSA-M	Asparagusate Asparagusic acid asparagusate
hmdb:HMDB0029611 AYGMEFRECNWRJC-UHFFFAOYSA-N	Asparagusic acid 1,2-Dithiacyclopentane-4-carboxylic acid 1,2-Dithiolane-4-carboxylate 1,2-Dithiolane-4-carboxylic acid 1,2-dithiolane-4-carboxylic acid Asparagusate asparagusic acid
metacyc.compound:ASPARAGUSATE metacycM:ASPARAGUSATE AYGMEFRECNWRJC-UHFFFAOYSA-M	asparagusate 1,2-dithiolane-4-carboxylate asparagusic acid
CHEBI:18091 chebi:18091 AYGMEFRECNWRJC-UHFFFAOYSA-N	asparagusic acid 1,2-dithiolane-4-carboxylic acid Asparagusate Asparagusic acid
hmdb:HMDB29611 chebi:22657 chebi:2876 keggC:M_C01892 seedM:M_cpd01300 vmhM:M_aspgst	secondary/obsolete/fantasy identifier