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CHEBI:223944 - Thiocillin I

ChEBI IDCHEBI:223944
ChEBI NameThiocillin I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC48H49N13O10S6
Net Charge0
Average Mass1160.403
Monoisotopic Mass1159.20496
SMILESC/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)[C@H]([C@@H](C)O)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/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+/t19-,20+,21-,32-,33+,35-/m1/s1
InChIKeyFEORQDDAQBRWPT-MYCDKENWSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (819410)
ChEBI Ontology
Outgoing Relation(s)
Thiocillin I (CHEBI:223944) is a thiazoles (CHEBI:48901)
IUPAC Name 
2-[2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1S)-1-hydroxyethyl]-12-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-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),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-hydroxy-1-[(2R)-2-hydroxypropyl]iminobut-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
Manual XrefsDatabases
78443150ChemSpider