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

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cefalotin(1-)

	Properties	Image
MNX_ID	MNXM16613
reference	chebi:50897
formula	C₁₆H₁₅N₂O₆S₂
global charge	-1
mol weight	395.438
InChIKey	XIURVHNZVLADCM-IUODEOHRSA-M
InChI	InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1
SMILES	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CC3=CC=CS3)[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
SMILES (mnx)	[CH3:1][C:8](=[O:19])[O:24][CH2:6][C:9]1=[C:13]([C:16](=[O:22])[OH:23])[N:18]2[C:14](=[O:21])[C@@H:12]([N:17]=[C:11]([CH2:5][C:10]3=[CH:3][CH:2]=[CH:4][S:25]3)[OH:20])[C@H:15]2[S:26][CH2:7]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:50897 chebi:50897 XIURVHNZVLADCM-IUODEOHRSA-M	cefalotin(1-)
kegg.drug:D07635 keggD:D07635 XIURVHNZVLADCM-IUODEOHRSA-N	Cefalotin (BAN) Cefalotina fabra (TN) Cephalothin
hmdb:HMDB0014599 XIURVHNZVLADCM-IUODEOHRSA-N	Cefalotin (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylate 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid 7-(2'-Thienylacetamido)cephalosporanate 7-(2'-Thienylacetamido)cephalosporanic acid 7-(2-Thienylacetamido)cephalosporanate 7-(2-Thienylacetamido)cephalosporanic acid 7-(Thiophene-2-acetamido)cephalosporin CET CLS Cefalothin Cefalotina Cefalotina fabra Cefalotina normon Cefalotina sodica spaly Cefalotine Cefalotinum Ceftina Cephalothin Cephalothin monosodium salt Cephalothin, sodium Cephalothinum Cephalotin Galen brand OF cephalothin sodium Keflin Lilly brand OF cephalothin sodium Monosodium salt, cephalothin Normon brand OF cephalothin sodium Salt, cephalothin monosodium Seffin Sodium cephalothin Spaly brand OF cephalothin sodium cephalothin
seed.compound:cpd04882 seedM:cpd04882 XIURVHNZVLADCM-IUODEOHRSA-M	Cefalotin Averon-1 Cefalothin Cemastin Cephalothin Cephalothinum Cephalotin Coaxin Keflin cephalothin
sabiork.compound:9865 sabiorkM:9865 XIURVHNZVLADCM-IUODEOHRSA-N	Cephalothin
kegg.compound:C07761 keggC:C07761 XIURVHNZVLADCM-IUODEOHRSA-N	Cephalothin Cefalotin
CHEBI:124991 chebi:124991 XIURVHNZVLADCM-IUODEOHRSA-N	cefalotin (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid 7-(2'-thienylacetamido)cephalosporanic acid 7-(2-Thienylacetamido)cephalosporanic acid 7-(Thiophene-2-acetamido)cephalosporin 7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid CEPHALOTHIN CET Cefalothin Cefalotin Cephalothin Cephalotin cefalotina cefalotine cefalotinum
metacyc.compound:CPD-9229 metacycM:CPD-9229 XIURVHNZVLADCM-IUODEOHRSA-M	cephalothin Averon-1 Cefalothin Cefalotin Cemastin Cephalothinum Cephalotin Coaxin Keflin
hmdb:HMDB14599 chebi:41547 chebi:50895 keggC:M_C07761 keggD:M_D07635 seedM:M_cpd04882	secondary/obsolete/fantasy identifier