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CHEBI:220997 - Esperamicin A2c

ChEBI IDCHEBI:220997
ChEBI NameEsperamicin A2c
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H76N4O22S4
Net Charge0
Average Mass1297.509
Monoisotopic Mass1296.38340
SMILESC=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@@H]1[C@H](C)O[C@@H](OC2C(=O)C(NC(=O)OC)=C3/C(=C/CSSSC)C2(O)C#C/C=C\C#CC3O[C@H]2O[C@@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC)[C@H](C)O3)[C@@H](O)[C@@H]2O[C@H]2C[C@H](OC)[C@@H](NC)CO2)C[C@@H]1O
InChIInChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18-/t27-,28-,29-,34-,35-,36+,37?,38-,41-,42-,43+,45-,47+,49+,50-,51-,52?,55+,57?/m0/s1
InChIKeyHPRFQGMNEDASPB-NXRLQSARSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (8557609)
ChEBI Ontology
Outgoing Relation(s)
Esperamicin A2c (CHEBI:220997) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3S,4S,6S)-4-hydroxy-6-[[(5Z,13Z)-9-hydroxy-2-[(2S,3S,4R,5R,6S)-4-hydroxy-5-[[(2R,4R,5R,6S)-4-hydroxy-6-methyl-5-methylsulanyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate