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CHEBI:132470 - SW-163E

ChEBI IDCHEBI:132470
ChEBI NameSW-163E
Stars
DefinitionA heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli
Last Modified21 November 2016
Submittergemma
DownloadsMolfile
FormulaC54H64N10O14S2
Net Charge0
Average Mass1141.296
Monoisotopic Mass1140.40449
SMILES[H][C@@]12C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS[C@H]1SCC)C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)N[C@@H](C)C(=O)N2C
InChIInChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27-,28-,29-,34+,35+,36-,41+,50+,53-,54-/m0/s1
InChIKeyPVGUHCMGVWCBAB-MATBHRBYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces sp. SNA15896 (ncbitaxon:497689) - PubMed (19514719)
Escherichia coli (ncbitaxon:562) - PubMed (19514719)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
SW-163E (CHEBI:132470) has role Escherichia coli metabolite (CHEBI:76971)
SW-163E (CHEBI:132470) is a dithioacetal (CHEBI:59794)
SW-163E (CHEBI:132470) is a heterodetic cyclic peptide (CHEBI:24533)
SW-163E (CHEBI:132470) is a monohydroxyquinoline (CHEBI:38775)
IUPAC Name 
N,N'-[(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(ethylsulfanyl)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl]bis(3-hydroxyquinoline-2-carboxamide)
Manual XrefsDatabases
5257070ChemSpider
Registry NumbersSources
Reaxys:11250490Reaxys
Citations