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CHEBI:221004 - Esperamicin A1c

ChEBI IDCHEBI:221004
ChEBI NameEsperamicin A1c
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H80N4O22S4
Net Charge0
Average Mass1325.563
Monoisotopic Mass1324.41470
SMILESC=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@H]1C[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(C)C)CO2)O[C@@H](C)[C@H]1O
InChIInChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19-/t29-,30-,31-,36-,37+,38?,39-,42-,43-,44-,45+,47-,49+,50+,52-,53-,54?,57+,59?/m0/s1
InChIKeyLJQQFQHBKUKHIS-ALPNVQRDSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (8557609)
ChEBI Ontology
Outgoing Relation(s)
Esperamicin A1c (CHEBI:221004) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4S,6S)-3-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-(propan-2-ylamino)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-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate