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

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bacilysin

	Properties	Image
MNX_ID	MNXM119606
reference	chebi:84311
formula	C₁₂H₁₈N₂O₅
global charge	0
mol weight	270.285
InChIKey	XFOUAXMJRHNTOP-PFQXTLEHSA-N
InChI	InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1
SMILES	C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1
SMILES (mnx)	[CH3:1][C@@H:5]([C:11](=[N:14][C@@H:7]([CH2:4][C@@H:6]1[CH2:2][CH2:3][C:8](=[O:15])[C@H:10]2[C@@H:9]1[O:19]2)[C:12](=[O:17])[OH:18])[OH:16])[NH2:13]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:84311 chebi:84311 XFOUAXMJRHNTOP-PFQXTLEHSA-N	bacilysin (2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]propanoate bacilysin zwitterion
kegg.compound:C20942 keggC:C20942 XFOUAXMJRHNTOP-PFQXTLEHSA-N	Bacilysin
seed.compound:cpd36038 seedM:cpd36038 XFOUAXMJRHNTOP-PFQXTLEHSA-N	KM 208 L-alanyl-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine L-alanyl-L-anticapsin bacilysin tetaine
CHEBI:72687 chebi:72687 XFOUAXMJRHNTOP-PFQXTLEHSA-N	bacilysin Antibiotic KM 208 L-alanyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine N-L-Alanyl-3-(5-oxo-7-oxabicyclo(4.1.0)hept-2-yl)-L-alanine Tetaine
metacyc.compound:CPD-17508 metacycM:CPD-17508 XFOUAXMJRHNTOP-PFQXTLEHSA-N	bacilysin KM 208 L-alanyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine L-alanyl-L-anticapsin tetaine
keggC:M_C20942 seedM:M_cpd36038	secondary/obsolete/fantasy identifier