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deacetoxycephalosporin C

PropertiesImage
MNX_IDMNXM2012 Image of MNXM2012
referencechebi:58415
formulaC14H18N3O6S
global charge-1
mol weight356.38
InChIKeyNNQIJOYQWYKBOW-JWKOBGCHSA-M
InChIInChI=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
SMILESCC1=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 Image of MNXM2012
SMILES (mnx)[CH3:1][C:6]1=[C:10]([C:14](=[O:22])[OH:23])[N:17]2[C:11](=[O:19])[C@@H:9]([N:16]=[C:8]([CH2:4][CH2:2][CH2:3][C@H:7]([C:13](=[O:20])[OH:21])[NH2:15])[OH:18])[C@H:12]2[S:24][CH2:5]1
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
IdentifierDescription

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