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temocillin

PropertiesImage
MNX_IDMNXM730129 Image of MNXM730129
referencechebi:51817
formulaC16H18N2O7S2
global charge0
mol weight414.461
InChIKeyBVCKFLJARNKCSS-DWPRYXJFSA-N
InChIInChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
SMILESCO[C@@]1(NC(=O)C(C(=O)O)C2=CSC=C2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
MNX internals
InChI (mnx)InChI=1/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1 Image of MNXM730129
SMILES (mnx)[CH3:1][C:15]1([CH3:2])[C@H:9]([C:12](=[O:22])[OH:23])[N:18]2[C:13](=[O:24])[C@:16]([N:17]=[C:10]([CH:8]([C:7]3=[CH:6][S:26][CH:5]=[CH:4]3)[C:11](=[O:20])[OH:21])[OH:19])([O:25][CH3:3])[C@H:14]2[S:27]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:51817
chebi:51817
BVCKFLJARNKCSS-DWPRYXJFSA-N 		temocillin
(2S,5R,6S)-6-[2-carboxy(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid
N-((2S,5R,6S)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid
temocillina
temocilline
temocillinum

sabiork.compound:25078
sabiorkM:25078
BVCKFLJARNKCSS-DWPRYXJFSA-N 		Temocillin

kegg.drug:D06064
keggD:D06064
BVCKFLJARNKCSS-DWPRYXJFSA-N 		Temocillin (USAN)

CHEBI:52438
chebi:52438
BVCKFLJARNKCSS-DWPRYXJFSA-L 		temocillin(2-)

keggD:M_D06064 		secondary/obsolete/fantasy identifier