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

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cephapirin(1-)

	Properties	Image
MNX_ID	MNXM727296
reference	chebi:59217
formula	C₁₇H₁₆N₃O₆S₂
global charge	-1
mol weight	422.464
InChIKey	UQLLWWBDSUHNEB-CZUORRHYSA-M
InChI	InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1
SMILES	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC3=CC=NC=C3)[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1
SMILES (mnx)	[CH3:1][C:9](=[O:21])[O:26][CH2:6][C:10]1=[C:14]([C:17](=[O:24])[OH:25])[N:20]2[C:15](=[O:23])[C@@H:13]([N:19]=[C:12]([CH2:8][S:27][C:11]3=[CH:3][CH:5]=[N:18][CH:4]=[CH:2]3)[OH:22])[C@H:16]2[S:28][CH2:7]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:59217 chebi:59217 UQLLWWBDSUHNEB-CZUORRHYSA-M	cephapirin(1-) (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7-(pyrid-4-ylthioacetamido)cephalosporanate cephapirin anion
kegg.drug:D07636 keggD:D07636 UQLLWWBDSUHNEB-CZUORRHYSA-N	Cefapirin (BAN) Cephapirin Metricure (TN)
sabiork.compound:9019 sabiorkM:9019 kegg.compound:C06896 keggC:C06896 UQLLWWBDSUHNEB-CZUORRHYSA-N	Cephapirin
hmdb:HMDB0015270 UQLLWWBDSUHNEB-CZUORRHYSA-N	Cephapirin (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulphanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulphanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Apothecon brand OF cephapirin sodium BL p 1322 BL-p 1322 Brisfirina Bristol-myers brand OF cephapirin sodium Bristol-myers squibb brand OF cephapirin sodium CEPR Cefadyl Cefaloject Cefapirin Cefapirina Cefapirine Cefapirinum Cefaprin Cephapirin monosodium salt Cephapirin sodium Cephapirin, sodium Cephapirine Metricure Monosodium salt, cephapirin Salt, cephapirin monosodium Sodium cephapirin
seed.compound:cpd04246 seedM:cpd04246 UQLLWWBDSUHNEB-CZUORRHYSA-M	Cephapirin cephapirin
metacyc.compound:CPD0-2609 metacycM:CPD0-2609 UQLLWWBDSUHNEB-CZUORRHYSA-M	cephapirin
CHEBI:554446 chebi:554446 UQLLWWBDSUHNEB-CZUORRHYSA-N	cephapirin (6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid CEPR Cefaprin Cephapirine cefapirin cefapirina cefapirine cefapirinum
hmdb:HMDB0030451 hmdb:HMDB15270 hmdb:HMDB30451 chebi:3544 keggC:M_C06896 keggD:M_D07636 seedM:M_cpd04246	secondary/obsolete/fantasy identifier