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

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Brugine

	Properties	Image
MNX_ID	MNXM44850
reference	chebi:3194
formula	C₁₂H₁₉NO₂S₂
global charge	0
mol weight	273.423
InChIKey	BOJOZZSCQUTEBY-QUBJWBRDSA-N
InChI	InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1
SMILES	CN1C2CCC1CC(OC(=O)[C@@H]1CCSS1)C2

MNX internals

InChI (mnx)	InChI=1/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1
SMILES (mnx)	[CH3:1][N:13]1[CH:8]2[CH2:2][CH2:3][CH:9]1[CH2:7][CH:10]([O:15][C:12]([C@@H:11]1[CH2:4][CH2:5][S:16][S:17]1)=[O:14])[CH2:6]2

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
seed.compound:cpd07735 seedM:cpd07735 CHEBI:3194 chebi:3194 kegg.compound:C10849 keggC:C10849 BOJOZZSCQUTEBY-QUBJWBRDSA-N BOJOZZSCQUTEBY-QUBJWBRDSA-O	Brugine
keggC:M_C10849 seedM:M_cpd07735	secondary/obsolete/fantasy identifier