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sulbenicillin

PropertiesImage
MNX_IDMNXM730087 Image of MNXM730087
referencechebi:9322
formulaC16H18N2O7S2
global charge0
mol weight414.461
InChIKeyJETQIUPBHQNHNZ-OAYJICASSA-N
InChIInChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O
MNX internals
InChI (mnx)InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1 Image of MNXM730087
SMILES (mnx)[CH3:1][C:16]1([CH3:2])[C@H:11]([C:15](=[O:21])[OH:22])[N:18]2[C:13](=[O:20])[C@@H:9]([N:17]=[C:12]([CH:10]([C:8]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[S:27]([OH:23])(=[O:24])=[O:25])[OH:19])[C@H:14]2[S:26]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
IdentifierDescription

CHEBI:9322
chebi:9322
JETQIUPBHQNHNZ-OAYJICASSA-N 		sulbenicillin
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid
SBPC
Sulbenicillin
sulbenicilina
sulbenicilline
sulbenicillinum

sabiork.compound:13247
sabiorkM:13247
kegg.compound:C11170
keggC:C11170
JETQIUPBHQNHNZ-OAYJICASSA-N 		Sulbenicillin

kegg.drug:D08534
keggD:D08534
JETQIUPBHQNHNZ-OAYJICASSA-N 		Sulbenicillin (INN)

seed.compound:cpd08046
seedM:cpd08046
JETQIUPBHQNHNZ-OAYJICASSA-L 		Sulbenicillin
Kedacillin
Sulfocillin
Sulpelin
alpha-sulfobenzylpenicillin
kedacillin
sulbenicillin
sulfocillin
sulpelin

metacyc.compound:CPD-9219
metacycM:CPD-9219
JETQIUPBHQNHNZ-OAYJICASSA-L 		alpha-sulfobenzylpenicillin
kedacillin
sulbenicillin
sulfocillin
sulpelin

CHEBI:52436
chebi:52436
JETQIUPBHQNHNZ-OAYJICASSA-L 		sulbenicillin(2-)
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate

keggC:M_C11170
keggD:M_D08534
seedM:M_cpd08046 		secondary/obsolete/fantasy identifier