**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

deacetoxycephalosporin C

Properties Image MNX_ID MNXM2012 reference chebi:58415 formula C14H18N3O6S global charge -1 mol weight 356.38 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-M InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1 SMILES CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1 MNX internals InChI (mnx) InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1 SMILES (mnx) [CH:1]12[CH:2]([C@@H:5]([CH2:10][N:15]([NH:16][O:18][O:19][O:20]([O:21]([OH:23])=[S:24])[OH:22])=[NH:17])[C:4]1=[CH2:9])[CH2:6][CH2:11][C:7]([CH3:12])=[C:3]2[C:8]([CH3:13])=[CH2:14]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
CHEBI:58415 chebi:58415 NNQIJOYQWYKBOW-JWKOBGCHSA-M	deacetoxycephalosporin C (6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate deacetoxycephalosporin C(1-)
seed.compound:cpd03973 seedM:cpd03973 NNQIJOYQWYKBOW-JWKOBGCHSA-M	DAOC Deacetoxycephalosporin C deacetoxycephalosporin C
sabiork.compound:8733 sabiorkM:8733 kegg.compound:C06565 keggC:C06565 NNQIJOYQWYKBOW-JWKOBGCHSA-N	Deacetoxycephalosporin C DAOC
metacyc.compound:DEACETOXYCEPHALOSPORIN-C metacycM:DEACETOXYCEPHALOSPORIN-C NNQIJOYQWYKBOW-JWKOBGCHSA-M	deacetoxycephalosporin C
CHEBI:18229 chebi:18229 NNQIJOYQWYKBOW-JWKOBGCHSA-N	deacetoxycephalosporin C (6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid DAOC De(acetyloxy)cephalosporin C Deacetoxycephalosporin C Desacetoxycephalosphorin C
chebi:14097 chebi:4334 keggC:M_C06565 seedM:M_cpd03973	secondary/obsolete/fantasy identifier