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

Feedback

mecillinam

	Properties	Image
MNX_ID	MNXM735255
reference	chebi:51208
formula	C₁₅H₂₃N₃O₃S
global charge	0
mol weight	325.434
InChIKey	BWWVAEOLVKTZFQ-NTZNESFSSA-N
InChI	InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
SMILES	CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9?/t10-,11+,13-/m1/s1
SMILES (mnx)	[CH3:1][C:15]1([CH3:2])[C@H:11]([C:14](=[O:20])[OH:21])[N:18]2[C:12](=[O:19])[C@@H:10]([N:16]=[CH:9][N:17]3[CH2:7][CH2:5][CH2:3][CH2:4][CH2:6][CH2:8]3)[C@H:13]2[S:22]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:51208 chebi:51208 BWWVAEOLVKTZFQ-NTZNESFSSA-N	mecillinam (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carboxylic acid Coactin amdinocillin mecilinamo mecillinamum penicillin HX
hmdb:HMDB0015294 BWWVAEOLVKTZFQ-NTZNESFSSA-N	Amdinocillin (2S,5R,6R)-6-[(Azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-6-[(Azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Coactin Mecilinamo Mecillinam Mecillinamum Penicillin HX mecillinam
sabiork.compound:24733 sabiorkM:24733 BWWVAEOLVKTZFQ-NTZNESFSSA-N	Mecillinam
hmdb:HMDB15294	secondary/obsolete/fantasy identifier