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deacetoxycephalosporin C

Properties

Image

Occurences in reactions

MNX_ID

MNXM2012

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

formula

C₁₄H₁₈N₃O₆S

charge

-1

mass

356.373

reference

chebi:58415

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

[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

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58415 chebi:58415	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	DAOC Deacetoxycephalosporin C deacetoxycephalosporin C
sabiork.compound:8733 sabiorkM:8733 kegg.compound:C06565 keggC:C06565	Deacetoxycephalosporin C DAOC
metacyc.compound:DEACETOXYCEPHALOSPORIN-C metacycM:DEACETOXYCEPHALOSPORIN-C	deacetoxycephalosporin C
CHEBI:18229 chebi:18229	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