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cephalosporin C

PropertiesImage
MNX_IDMNXM1321 Image of MNXM1321
referencechebi:57511
formulaC16H20N3O8S
global charge-1
mol weight414.416
InChIKeyHOKIDJSKDBPKTQ-GLXFQSAKSA-M
InChIInChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1
SMILESCC(=O)OCC1=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/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 Image of MNXM1321
SMILES (mnx)[CH3:1][C:7](=[O:20])[O:27][CH2:5][C:8]1=[C:12]([C:16](=[O:25])[OH:26])[N:19]2[C:13](=[O:22])[C@@H:11]([N:18]=[C:10]([CH2:4][CH2:2][CH2:3][C@H:9]([C:15](=[O:23])[OH:24])[NH2:17])[OH:21])[C@H:14]2[S:28][CH2:6]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57511
chebi:57511
HOKIDJSKDBPKTQ-GLXFQSAKSA-M 		cephalosporin C
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
cephalosporin C anion
cephalosporin C(1-)

sabiork.compound:5314
sabiorkM:5314
kegg.compound:C00916
keggC:C00916
HOKIDJSKDBPKTQ-GLXFQSAKSA-N 		Cephalosporin C

vmhM:cphlsprnc
vmhmetabolite:cphlsprnc
HOKIDJSKDBPKTQ-GLXFQSAKSA-N 		Cephalosporin C
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxy-1-hydroxypentylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
hmdb:HMDB0060450
HOKIDJSKDBPKTQ-GLXFQSAKSA-N 		Cephalosporin C
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxy-1-hydroxypentylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-(5-Amino-5-carboxyvaleramido)cephalosporanate
7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid
Cephalosporin C hydrochloride
Cephalosporin C, monosodium salt
Cephalosporin C, monosodium salt, (6R-(6alpha,7beta))-isomer
Cephalosporin C, monozinc salt
Cephalosporin C, potassium salt
Cephalosporin C, potassium salt, (6R-(6alpha,7beta(s*)))-isomer
Cephalosporin C, sodium salt
Cephalosporin C, sodium salt, (6R-(6alpha,7beta))-isomer
Cephalosporin C, zinc salt
cephalosporin C

seed.compound:cpd00679
seedM:cpd00679
HOKIDJSKDBPKTQ-GLXFQSAKSA-M 		Cephalosporin C
cephalosporin C
cephalosporin-C

metacyc.compound:CEPHALOSPORIN-C
metacycM:CEPHALOSPORIN-C
HOKIDJSKDBPKTQ-GLXFQSAKSA-M 		cephalosporin C

CHEBI:15776
chebi:15776
HOKIDJSKDBPKTQ-GLXFQSAKSA-N 		cephalosporin C
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid
Cephalosporin C

hmdb:HMDB60450
chebi:13953
chebi:23065
chebi:3539
keggC:M_C00916
seedM:M_cpd00679
vmhM:M_cphlsprnc 		secondary/obsolete/fantasy identifier