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CHEBI:223819 - Homotemsirolimus A

ChEBI IDCHEBI:223819
ChEBI NameHomotemsirolimus A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H89NO16
Net Charge0
Average Mass1044.330
Monoisotopic Mass1043.61814
SMILESCC[C@@H]1CC[C@H]2C[C@H](OC)C(C)=CC=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O)O2
InChIInChI=1S/C57H89NO16/c1-12-41-22-23-42-30-46(69-9)35(3)19-15-13-14-18-34(2)26-38(6)49(62)51(71-11)50(63)39(7)27-36(4)44(61)31-47(72-54(66)43-20-16-17-25-58(43)53(65)52(64)57(41,68)74-42)37(5)28-40-21-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,27,34,36-38,40-43,45-48,50-51,59-60,63,68H,12,16-17,20-26,28-33H2,1-11H3/b15-13?,18-14-,35-19?,39-27-/t34-,36-,37-,38-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1
InChIKeyOIJPELYRUDTHNL-IOCYLXNMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (21438579)
ChEBI Ontology
Outgoing Relation(s)
Homotemsirolimus A (CHEBI:223819) is a lactam (CHEBI:24995)
Homotemsirolimus A (CHEBI:223819) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate