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CHEBI:200516 - 13-Demethoxy-ascomycin 9,14-hemiacetal isomer

ChEBI IDCHEBI:200516
ChEBI Name13-Demethoxy-ascomycin 9,14-hemiacetal isomer
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)[C@@](O)(O2)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)35-16-13-26(4)39(47)42(50,54-35)41(49)43-17-11-10-12-31(43)40(48)53-38(28(6)33(45)23-34(30)46)27(5)21-29-14-15-32(44)36(22-29)51-7/h19,21,25-26,28-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,27-21+/t25-,26+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
InChIKeyNOYTXVAWZVPQJU-WISUOGQLSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (16466025)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
13-Demethoxy-ascomycin 9,14-hemiacetal isomer (CHEBI:200516) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(1R,8S,11S,12R,13S,16R,17Z,20S,22S,23S,26R)-16-ethyl-1,13-dihydroxy-11-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22-methoxy-12,18,20,26-tetramethyl-10,28-dioxa-3-azatricyclo[21.4.1.03,8]octacos-17-ene-2,9,15,27-tetrone
Manual XrefsDatabases
78439619ChemSpider