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CHEBI:211695 - Astolide A

ChEBI IDCHEBI:211695
ChEBI NameAstolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H130O29
Net Charge0
Average Mass1579.913
Monoisotopic Mass1578.86978
SMILESCC[C@@H](O[C@@H]1C[C@](C)(O)[C@@H](O[C@@H]2CC[C@@H](OC(=O)[C@H](C)[C@H](O[C@@H]3CC[C@@H](O)[C@@H](C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)[C@@H](C)O2)[C@@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)[C@H](O)C(=O)[C@@]2(O)O[C@@H](C[C@@H](O)C[C@H](O)C[C@H](O)CCCC(O)C=C[C@H]1C)C[C@@H](O)[C@@H]2O
InChIInChI=1S/C82H130O29/c1-13-65(106-70-40-81(12,101)79(50(11)105-70)110-69-32-30-66(49(10)104-69)107-80(100)47(8)76(109-68-31-29-62(90)48(9)103-68)51-25-28-60-61(34-51)63(91)33-43(4)71(60)94)44(5)73(96)45(6)74(97)46(7)75-42(3)24-27-53(84)18-15-20-56(87)36-57(88)37-58(89)38-59-39-64(92)77(98)82(102,111-59)78(99)72(95)41(2)23-26-52(83)17-14-19-54(85)35-55(86)21-16-22-67(93)108-75/h16,22,24-25,27-28,33-34,41-42,44-50,52-59,62,64-66,68-70,72-77,79,83-90,92,95-98,101-102H,13-15,17-21,23,26,29-32,35-40H2,1-12H3/t41?,42-,44-,45+,46-,47-,48-,49-,50-,52?,53?,54?,55?,56-,57-,58+,59+,62-,64-,65-,66-,68-,69-,70-,72+,73+,74+,75-,76+,77+,79+,81+,82+/m1/s1
InChIKeyQURNQRCBZXZLLA-NKXPUSSASA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - DOI (10.1016/j.tet.2018.11.015)
ChEBI Ontology
Outgoing Relation(s)
Astolide A (CHEBI:211695) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3R,6R)-6-[(2R,3S,4S,6S)-6-[(3R,4S,5R,6S,7S,8R)-5,7-dihydroxy-4,6-dimethyl-8-[(1S,3S,5R,7R,14R,15R,31S,33S,34S,35R)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate