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CHEBI:211701 - Astolide B

ChEBI IDCHEBI:211701
ChEBI NameAstolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H130O30
Net Charge0
Average Mass1595.912
Monoisotopic Mass1594.86469
SMILESCC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2C[C@H](O)[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/C82H130O30/c1-13-65(107-69-39-81(12,102)79(49(11)106-69)110-68-38-63(92)76(48(10)105-68)111-80(101)46(8)75(109-67-30-29-61(90)47(9)104-67)50-25-28-59-60(32-50)62(91)31-42(4)70(59)95)43(5)72(97)44(6)73(98)45(7)74-41(3)24-27-52(84)18-15-20-55(87)34-56(88)35-57(89)36-58-37-64(93)77(99)82(103,112-58)78(100)71(96)40(2)23-26-51(83)17-14-19-53(85)33-54(86)21-16-22-66(94)108-74/h16,22,24-25,27-28,31-32,40-41,43-49,51-58,61,63-65,67-69,71-77,79,83-90,92-93,96-99,102-103H,13-15,17-21,23,26,29-30,33-39H2,1-12H3/t40?,41-,43-,44+,45-,46-,47-,48-,49-,51?,52?,53?,54?,55-,56-,57+,58+,61-,63-,64-,65-,67-,68-,69-,71+,72+,73+,74-,75+,76+,77+,79+,81+,82+/m0/s1
InChIKeyPUKGQPGGCCQJDK-SLXPIPMCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - DOI (10.1016/j.tet.2018.11.015)
ChEBI Ontology
Outgoing Relation(s)
Astolide B (CHEBI:211701) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3S,4S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5S,6R,7R,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3R,5S,7S,14S,15S,31R,33R,34R,35S)-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-4-hydroxy-2-methyloxan-3-yl] (2S,3R)-3-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate