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

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(7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate

	Properties	Image
MNX_ID	MNXM2752
reference	chebi:57536
formula	C₁₆H₁₆N₂O₉S
global charge	-2
mol weight	412.376
InChIKey	UKRMDFPJXIVYCZ-BXUZGUMPSA-L
InChI	InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1
SMILES	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)[O-])[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1
SMILES (mnx)	[CH3:1][C:7](=[O:19])[O:27][CH2:5][C:8]1=[C:12]([C:16](=[O:25])[OH:26])[N:18]2[C:13](=[O:22])[C@@H:11]([N:17]=[C:10]([CH2:4][CH2:2][CH2:3][C:9]([C:15]([OH:23])=[O:24])=[O:20])[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)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57536 chebi:57536 UKRMDFPJXIVYCZ-BXUZGUMPSA-L	(7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate (6R,7R)-3-(acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) (7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion
kegg.compound:C04712 keggC:C04712 UKRMDFPJXIVYCZ-BXUZGUMPSA-N	(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
hmdb:HMDB0060316 UKRMDFPJXIVYCZ-BXUZGUMPSA-N	(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate (6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7R)-7-(5-Carboxy-5-oxopentanamido)cephalosporanate (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinic acid 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinic acid
metacyc.compound:7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL metacycM:7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL UKRMDFPJXIVYCZ-BXUZGUMPSA-L	(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate
CHEBI:15838 chebi:15838 UKRMDFPJXIVYCZ-BXUZGUMPSA-N	(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid (6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate (7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate
sabiork.compound:7508 sabiorkM:7508 UKRMDFPJXIVYCZ-BXUZGUMPSA-N	7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate
seed.compound:cpd02869 seedM:cpd02869 UKRMDFPJXIVYCZ-BXUZGUMPSA-L	7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate (7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinate 7-(5-carboxyl-5-oxopentanyl)-aminocephalosporinate
hmdb:HMDB60316 chebi:12248 chebi:20773 chebi:2254 keggC:M_C04712 seedM:M_cpd02869	secondary/obsolete/fantasy identifier