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CHEBI:200196 - Homotemsirolimus B

ChEBI IDCHEBI:200196
ChEBI NameHomotemsirolimus B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H89NO16
Net Charge0
Average Mass1044.330
Monoisotopic Mass1043.61814
SMILESCC[C@@H]1C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C1
InChIInChI=1S/C57H89NO16/c1-12-40-19-15-13-14-18-34(2)46(69-9)30-42-23-21-39(7)57(68,74-42)52(64)53(65)58-25-17-16-20-43(58)54(66)72-47(31-44(61)35(3)26-37(5)49(62)51(71-11)50(63)38(6)28-40)36(4)27-41-22-24-45(48(29-41)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,26,35-36,38-43,45-49,51,59-60,62,68H,12,16-17,20-25,27-33H2,1-11H3/b14-13?,19-15?,34-18?,37-26-/t35-,36-,38-,39-,40-,41+,42+,43+,45-,46+,47+,48-,49-,51-,57-/m1/s1
InChIKeyXDJOFARUBVHYGE-RCTARFDGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (21438579)
ChEBI Ontology
Outgoing Relation(s)
Homotemsirolimus B (CHEBI:200196) is a lactam (CHEBI:24995)
Homotemsirolimus B (CHEBI:200196) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,30S,32S,35R)-23-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-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