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

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cefsulodin

	Properties	Image
MNX_ID	MNXM46004
reference	chebi:3507
formula	C₂₂H₂₀N₄O₈S₂
global charge	0
mol weight	532.556
InChIKey	SYLKGLMBLAAGSC-QLVMHMETSA-N
InChI	InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1
SMILES	NC(=O)C1=CC=[N+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C4=CC=CC=C4)S(=O)(=O)O)[C@H]3SC2)C=C1

MNX internals

InChI (mnx)	InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:12]([C@H:17]([C:19](=[N:24][C@@H:15]2[C:20](=[O:29])[N:26]3[C:16]([C:22](=[O:30])[OH:31])=[C:14]([CH2:10][N+:25]4=[CH:9][CH:7]=[C:13]([C:18](=[NH:23])[OH:27])[CH:6]=[CH:8]4)[CH2:11][S:35][C@H:21]23)[OH:28])[S:36](=[O:32])([O-:33])=[O:34])[CH:5]=[CH:3]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:3507 chebi:3507 SYLKGLMBLAAGSC-QLVMHMETSA-N	cefsulodin (6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate Cefsulodin cefsulodine cefsulodino cefsulodinum
sabiork.compound:13325 sabiorkM:13325 kegg.compound:C11253 keggC:C11253 SYLKGLMBLAAGSC-QLVMHMETSA-N	Cefsulodin
kegg.drug:D07653 keggD:D07653 SYLKGLMBLAAGSC-QLVMHMETSA-N	Cefsulodin (INN)
seed.compound:cpd08116 seedM:cpd08116 SYLKGLMBLAAGSC-QLVMHMETSA-M	Cefsulodin cefsulodin
metacyc.compound:CPD-19296 metacycM:CPD-19296 SYLKGLMBLAAGSC-QLVMHMETSA-N	cefsulodin
keggC:M_C11253 keggD:M_D07653 seedM:M_cpd08116	secondary/obsolete/fantasy identifier