EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223933 - Thiocillin III

ChEBI IDCHEBI:223933
ChEBI NameThiocillin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H51N13O9S6
Net Charge0
Average Mass1158.431
Monoisotopic Mass1157.22570
SMILESC/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)[C@H]([C@H](C)OC)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)/C(=C\C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@@H](C)O
InChIInChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1
InChIKeyXNGPWJFNCGGKBM-YJLHQFMLSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (819410)
ChEBI Ontology
Outgoing Relation(s)
Thiocillin III (CHEBI:223933) is a thiazoles (CHEBI:48901)
IUPAC Name 
2-[2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Manual XrefsDatabases
78443148ChemSpider