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CHEBI:190242 - 4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0

ChEBI IDCHEBI:190242
ChEBI Name4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H38N2O11S4
Net Charge0
Average Mass730.905
Monoisotopic Mass730.13584
SMILESCOC(=O)NC1=C2/C(=C\CSSSC)[C@](O)(C#C/C=C\C#C[C@@H]2O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](S)[C@@H](C)O3)[C@H](O)[C@H]2O)CC1=O
InChIInChI=1S/C30H38N2O11S4/c1-15-23(32-43-21-13-18(33)27(44)16(2)40-21)25(35)26(36)28(41-15)42-20-9-7-5-6-8-11-30(38)14-19(34)24(31-29(37)39-3)22(20)17(30)10-12-46-47-45-4/h5-6,10,15-16,18,20-21,23,25-28,32-33,35-36,38,44H,12-14H2,1-4H3,(H,31,37)/b6-5-,17-10+/t15-,16-,18+,20+,21+,23-,25+,26-,27-,28+,30+/m1/s1
InChIKeyMWMNPOOBDQIPPJ-QIQHVJQDSA-N
Species of MetaboliteComponentSourceComments
Synechococcus elongatus PCC 7942 (ncbitaxon:32046) cell culture (BTO:0000214) MetaboLights (MTBLS2825)
ChEBI Ontology
Outgoing Relation(s)
4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0 (CHEBI:190242) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
methyl N-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-sulanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate
Manual XrefsDatabases
C21339KEGG COMPOUND