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O-formylcefamandole

PropertiesImage
MNX_IDMNXM158892 Image of MNXM158892
referencechebi:53654
formulaC19H18N6O6S2
global charge0
mol weight490.523
InChIKeyRRJHESVQVSRQEX-SUYBPPKGSA-N
InChIInChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1
SMILESCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)C3=CC=CC=C3)[C@H]2SC1
MNX internals
InChI (mnx)InChI=1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1 Image of MNXM158892
SMILES (mnx)[CH3:1][N:24]1[C:19]([S:33][CH2:8][C:11]2=[C:13]([C:18](=[O:29])[OH:30])[N:25]3[C:16](=[O:28])[C@@H:12]([N:20]=[C:15]([C@@H:14]([C:10]4=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]4)[O:31][CH:9]=[O:26])[OH:27])[C@H:17]3[S:32][CH2:7]2)=[N:21][N:22]=[N:23]1
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
IdentifierDescription

CHEBI:53654
chebi:53654
RRJHESVQVSRQEX-SUYBPPKGSA-N 		O-formylcefamandole
(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid
hmdb:HMDB0249959
RRJHESVQVSRQEX-UHFFFAOYSA-N 		Mandol
7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cefamandole nafate
Cefamandole nafate, monosodium salt, (6R-(6alpha,7beta(r*)))-isomer
Cefamandole nafate, monosodium salt, 14C-labeled, (6R-(6alpha,7beta,(r*)))-isomer

CHEBI:73088
chebi:73088
RRJHESVQVSRQEX-SUYBPPKGSA-M 		O-formylcefamandole(1-)
7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate