EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:207894 - Glycothiohexide alpha

ChEBI IDCHEBI:207894
ChEBI NameGlycothiohexide alpha
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H57N13O15S6
Net Charge0
Average Mass1368.572
Monoisotopic Mass1367.24213
SMILESCO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3nc4cccc5c4c3CO[C@@H](C(NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2)[C@@H](O[C@H]1C[C@](C)(O)[C@H](N(C)C)[C@H](C)O1)C(=O)OC5
InChIInChI=1S/C58H57N13O15S6/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-32(19-90-53)49(77)70-42-43-44(86-35-12-58(4,81)45(71(5)6)23(3)85-35)56(79)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)57(80)92-20-33(61-47(75)30-18-91-55(42)66-30)52-62-28(15-88-52)39-25(51-64-31(17-87-51)48(76)68-37)11-34(73)41(67-39)54-63-29(16-89-54)46(59)74/h8-11,15-19,21,23,33,35,37,42-45,60,72-73,81H,12-14,20H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,33+,35+,37+,42?,43+,44-,45-,58+/m1/s1
InChIKeySQNIUXZFYJCFRU-XOKPMMODSA-N
ChEBI Ontology
Outgoing Relation(s)
Glycothiohexide alpha (CHEBI:207894) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
2-[(1S,18S,21E,29S,30R)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Manual XrefsDatabases
78438434ChemSpider