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CHEBI:223939 - Thiocillin II

ChEBI IDCHEBI:223939
ChEBI NameThiocillin II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H51N13O10S6
Net Charge0
Average Mass1174.430
Monoisotopic Mass1173.22061
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)O)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/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1
InChIKeyUJNDUGQLLYFVMS-VQTFYOPQSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (819410)
ChEBI Ontology
Outgoing Relation(s)
Thiocillin II (CHEBI:223939) is a thiazoles (CHEBI:48901)
IUPAC Name 
2-[2-[(12S,19R,26E,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-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),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-hydroxy-1-[(2S)-2-hydroxypropyl]iminobut-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
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