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CHEBI:87401 - UK 63052

ChEBI IDCHEBI:87401
ChEBI NameUK 63052
Stars
DefinitionA cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity.
Last Modified21 August 2015
Submittergemma
DownloadsMolfile
FormulaC56H68N10O14S2
Net Charge0
Average Mass1169.350
Monoisotopic Mass1168.43579
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]1SC(C)CC)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/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1
InChIKeyVABRZWDEEDQLRD-VGGJGGOJSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
ChEBI Ontology
Outgoing Relation(s)
UK 63052 (CHEBI:87401) has role bacterial metabolite (CHEBI:76969)
UK 63052 (CHEBI:87401) is a cyclodepsipeptide (CHEBI:35213)
UK 63052 (CHEBI:87401) is a dithioacetal (CHEBI:59794)
UK 63052 (CHEBI:87401) is a heterodetic cyclic peptide (CHEBI:24533)
UK 63052 (CHEBI:87401) is a hydroxyquinoline (CHEBI:38774)
UK 63052 (CHEBI:87401) is a peptide antibiotic (CHEBI:25903)
IUPAC Name 
N,N'-{(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'S)-27'-[(butan-2-yl)sulfanyl]-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)
Synonyms  Source
SW-163GChEBI
UK 63,052ChemIDplus
Antibiotic UK 63052ChemIDplus
Registry NumbersSources
Reaxys:11250492Reaxys
CAS:120763-23-7ChemIDplus
Citations