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CHEBI:226427 - Apoptolidin D

ChEBI IDCHEBI:226427
ChEBI NameApoptolidin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H94O21
Net Charge0
Average Mass1115.358
Monoisotopic Mass1114.62876
SMILESCOC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C57H94O21/c1-29-17-16-20-39(58)42(68-12)25-44(75-54(64)32(4)23-30(2)18-15-19-31(3)40(22-21-29)76-55-50(62)49(61)51(70-14)36(8)73-55)52(63)57(66)34(6)47(59)33(5)41(78-57)24-38(28-67-11)74-46-27-56(10,65)53(37(9)72-46)77-45-26-43(69-13)48(60)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3/b19-15+,22-21+,29-17+,30-18+,32-23+/t31-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,55+,56+,57-/m1/s1
InChIKeyONVFWWCNSIUNAP-XPKGCDIMSA-N
Species of MetaboliteComponentSourceComments
Nocardiopsisspecies (ncbitaxon:310350) - PubMed (17286376)
ChEBI Ontology
Outgoing Relation(s)
Apoptolidin D (CHEBI:226427) is a macrolide (CHEBI:25106)
IUPAC Name 
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one