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CHEBI:222600 - Esperamicin X

ChEBI IDCHEBI:222600
ChEBI NameEsperamicin X
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H40N2O14S
Net Charge0
Average Mass756.783
Monoisotopic Mass756.22002
SMILESC=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@H]1C[C@H](O[C@H]2C(=O)[C@@H](NC(=O)OC)[C@]34SCC=C3[C@@]2(O)c2ccccc2[C@H]4O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C36H40N2O14S/c1-16-27(39)24(51-33(43)19-13-22(47-4)23(48-5)14-21(19)37-32(42)17(2)46-3)15-26(50-16)52-31-28(40)29(38-34(44)49-6)36-25(11-12-53-36)35(31,45)20-10-8-7-9-18(20)30(36)41/h7-11,13-14,16,24,26-27,29-31,39,41,45H,2,12,15H2,1,3-6H3,(H,37,42)(H,38,44)/t16-,24-,26-,27+,29+,30+,31-,35-,36+/m0/s1
InChIKeyVJHJKMGVGQWRIC-PFRUFCEFSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - DOI (10.1021/ja00245a048)
ChEBI Ontology
Outgoing Relation(s)
Esperamicin X (CHEBI:222600) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4S,6S)-6-[[(1R,2R,9S,14R,16R)-2,9-dihydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-16-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate