MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

cefaloglycin

	Properties	Image
MNX_ID	MNXM45944
reference	chebi:34613
formula	C₁₈H₁₉N₃O₆S
global charge	0
mol weight	405.432
InChIKey	FUBBGQLTSCSAON-PBFPGSCMSA-N
InChI	InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=CC=C3)[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
SMILES (mnx)	[CH3:1][C:9](=[O:22])[O:27][CH2:7][C:11]1=[C:14]([C:18](=[O:25])[OH:26])[N:21]2[C:16](=[O:24])[C@@H:13]([N:20]=[C:15]([C@@H:12]([C:10]3=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]3)[NH2:19])[OH:23])[C@H:17]2[S:28][CH2:8]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:34613 chebi:34613 FUBBGQLTSCSAON-PBFPGSCMSA-N	cefaloglycin (6R,7R)-3-(acetoxymethyl)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-3,4-didehydrocepham-4-carboxylic acid 7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid 7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid 7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid CEG Cefaloglicina Cefaloglycine Cefaloglycinum Cephaloglycine Cephaoglycin acid D-(-)-Cephaloglycin D-Cephaloglycine
kegg.drug:D01949 keggD:D01949 FUBBGQLTSCSAON-PBFPGSCMSA-N	Cefaloglycin (JAN) Cephaloglycin anhdyous
seed.compound:cpd09435 seedM:cpd09435 kegg.compound:C13440 keggC:C13440 FUBBGQLTSCSAON-PBFPGSCMSA-N	Cefaloglycin Cephaloglycin anhydrous
sabiork.compound:24660 sabiorkM:24660 FUBBGQLTSCSAON-PBFPGSCMSA-N	Cephaloglycin
hmdb:HMDB0014827 FUBBGQLTSCSAON-PBFPGSCMSA-N	Cephaloglycin (6R,7R)-3-[(acetyloxy)methyl]-7-[(2R)-2-amino-2-phenylacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7-(2-D-a-Aminophenylacetamido)cephalosporanate 7-(2-D-a-Aminophenylacetamido)cephalosporanic acid 7-(2-D-alpha-Aminophenylacetamido)cephalosporanate 7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid 7-(2-D-alpha-aminophenylacetamido)cephalosporanate 7-(2-D-alpha-aminophenylacetamido)cephalosporanic acid 7-(D-a-Aminophenyl-acetamido)cephalosporanate 7-(D-a-Aminophenyl-acetamido)cephalosporanic acid 7-(D-alpha-Aminophenyl-acetamido)cephalosporanate 7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid 7-(D-alpha-aminophenyl-acetamido)cephalosporanate 7-(D-alpha-aminophenyl-acetamido)cephalosporanic acid CEG Cefaloglicina Cefaloglycine Cefaloglycinum Cephaloglycin anhdyous Cephaloglycin anhydrous Cephaloglycin dihydrate Cephaloglycine Cephaoglycin acid D-(-)-Cephaloglycin D-Cephaloglycine Dihydrate, cephaloglycin cephaloglycin
hmdb:HMDB14827 chebi:164514 keggC:M_C13440 keggD:M_D01949 seedM:M_cpd09435	secondary/obsolete/fantasy identifier