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CHEBI:207500 - 13-Demethoxyascomycin

ChEBI IDCHEBI:207500
ChEBI Name13-Demethoxyascomycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H67NO11
Net Charge0
Average Mass761.994
Monoisotopic Mass761.47141
SMILESCC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
InChIInChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
InChIKeyNQOSTUJJRNZJSF-OGNDCYJKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (16466025)
ChEBI Ontology
Outgoing Relation(s)
13-Demethoxyascomycin (CHEBI:207500) is a lactam (CHEBI:24995)
13-Demethoxyascomycin (CHEBI:207500) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Manual XrefsDatabases
78439767ChemSpider