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deacetylcephalosporin C

Properties

Image

Occurences in reactions

MNX_ID

MNXM1081

	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	1

formula

C₁₄H₁₈N₃O₇S

charge

-1

mass

372.08709

reference

chebi:58366

InChIKey

XWCFYHBHOFBVIV-JWKOBGCHSA-M

InChI

InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1

SMILES

[NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)C(=O)[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58366 chebi:58366	deacetylcephalosporin C (6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate deacetylcephalosporin C anion deacetylcephalosporin C(1-)
sabiork.compound:6456 sabiorkM:6456 kegg.compound:C03112 keggC:C03112	Deacetylcephalosporin C
seed.compound:cpd01995 seedM:cpd01995	Deacetylcephalosporin C deacetylcephalosporin C deacetylcephalosporin-C
metacyc.compound:DEACETYLCEPHALOSPORIN-C metacycM:DEACETYLCEPHALOSPORIN-C	deacetylcephalosporin C
CHEBI:18065 chebi:18065	deacetylcephalosporin C (6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Deacetylcephalosporin C
chebi:14100 chebi:23564 chebi:4336 keggC:M_C03112 seedM:M_cpd01995	secondary/obsolete/fantasy identifier