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

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3,4-dehydrothiomorpholine-3-carboxylate

	Properties	Image
MNX_ID	MNXM2480
reference	chebi:58517
formula	C₅H₆NO₂S
global charge	-1
mol weight	144.175
InChIKey	HRXJCQXGAHSUJC-UHFFFAOYSA-M
InChI	InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1
SMILES	O=C([O-])C1=NCCSC1

MNX internals

InChI (mnx)	InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)
SMILES (mnx)	[CH2:1]1[CH2:2][S:9][CH2:3][C:4]([C:5]([OH:7])=[O:8])=[N:6]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY metacycM:34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY CHEBI:58517 chebi:58517 HRXJCQXGAHSUJC-UHFFFAOYSA-M	3,4-dehydrothiomorpholine-3-carboxylate 5,6-dihydro-2H-1,4-thiazine-3-carboxylate
kegg.compound:C04445 keggC:C04445 vmhM:34dhtm3c vmhmetabolite:34dhtm3c HRXJCQXGAHSUJC-UHFFFAOYSA-N	3,4-Dehydrothiomorpholine-3-carboxylate
seed.compound:cpd02714 seedM:cpd02714 HRXJCQXGAHSUJC-UHFFFAOYSA-M	3,4-Dehydrothiomorpholine-3-carboxylate 3,4-dehydrothiomorpholine-3-carboxylate 5,6-dihydro-2H-1,4-thiazine-3-carboxylate
CHEBI:27626 chebi:27626 HRXJCQXGAHSUJC-UHFFFAOYSA-N	3,4-dehydrothiomorpholine-3-carboxylic acid 3,4-Dehydrothiomorpholine-3-carboxylate 3,4-dehydro-1,4-thiomorpholine-3-carboxylate 3,4-dehydrothiomorpholine-3-carboxylate 5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
chebi:11687 chebi:1370 chebi:19871 keggC:M_C04445 seedM:M_cpd02714 vmhM:M_34dhtm3c	secondary/obsolete/fantasy identifier