EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87399 - UK 63598

ChEBI IDCHEBI:87399
ChEBI NameUK 63598
Stars
DefinitionA cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity.
Secondary ChEBI IDCHEBI:80088
Last Modified21 August 2015
Submittergemma
DownloadsMolfile
FormulaC53H62N10O14S2
Net Charge0
Average Mass1127.269
Monoisotopic Mass1126.38884
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(=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/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(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)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1
InChIKeyHBQDLHJADJTNRK-LIXMYSHJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces sp. SNA15896 (ncbitaxon:497689) - PubMed (19514719) Strain: SNA15896
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 63598 (CHEBI:87399) has role bacterial metabolite (CHEBI:76969)
UK 63598 (CHEBI:87399) is a cyclodepsipeptide (CHEBI:35213)
UK 63598 (CHEBI:87399) is a dithioacetal (CHEBI:59794)
UK 63598 (CHEBI:87399) is a heterodetic cyclic peptide (CHEBI:24533)
UK 63598 (CHEBI:87399) is a hydroxyquinoline (CHEBI:38774)
UK 63598 (CHEBI:87399) 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'R)-2,2'',3',11',13',16',24',26'-octamethyl-27'-(methylsulfanyl)-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
UK 63,598ChemIDplus
SW-163DChEBI
Manual XrefsDatabases
C00017659KNApSAcK
C15764KEGG COMPOUND
Registry NumbersSources
Reaxys:11250489Reaxys
CAS:120796-23-8ChemIDplus
Citations