CHEBI:87399 - UK 63598

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name UK 63598
ChEBI ID CHEBI:87399
Definition A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Gemma Holliday
Secondary ChEBI IDs CHEBI:80088
Supplier Information
Download Molfile XML SDF
Formula C53H62N10O14S2
Net Charge 0
Average Mass 1127.24800
Monoisotopic Mass 1126.38884
InChI InChI=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
InChIKey HBQDLHJADJTNRK-LIXMYSHJSA-N
SMILES CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O
Metabolite of Species Details
Streptomyces sp. SNA15896 (NCBI:txid497689) of strain SNA15896 See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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.
(via peptide antibiotic )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
SW-163D ChEBI
UK 63,598 ChemIDplus
Manual Xrefs Databases
C00017659 KNApSAcK
C15764 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
11250489 Reaxys Registry Number Reaxys
120796-23-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
18071270 PubMed citation Europe PMC
19514719 PubMed citation SUBMITTER
21102595 PubMed citation Europe PMC
2925512 PubMed citation Europe PMC
Last Modified
21 August 2015