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CHEBI:221313 - Tunicamycin D

ChEBI IDCHEBI:221313
ChEBI NameTunicamycin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66N4O16
Net Charge0
Average Mass858.980
Monoisotopic Mass858.44738
SMILESCC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)nc4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+/m1/s1
InChIKeyXCEPHNBEHQJSSB-NOFPLYNWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1271/bbb1961.41.2307)
ChEBI Ontology
Outgoing Relation(s)
Tunicamycin D (CHEBI:221313) is a N-acyl-hexosamine (CHEBI:21656)
IUPAC Name 
(E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide