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CHEBI:221761 - Apoptolidin B

ChEBI IDCHEBI:221761
ChEBI NameApoptolidin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H96O20
Net Charge0
Average Mass1113.386
Monoisotopic Mass1112.64950
SMILESCOC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/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)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/C58H96O20/c1-30-18-16-17-19-40(68-13)25-45(75-55(64)34(5)24-32(3)22-31(2)23-33(4)42(21-20-30)76-56-51(62)50(61)52(70-15)38(9)73-56)53(63)58(66)36(7)48(59)35(6)43(78-58)26-41(29-67-12)74-47-28-57(11,65)54(39(10)72-47)77-46-27-44(69-14)49(60)37(8)71-46/h18,20-24,33,35-54,56,59-63,65-66H,16-17,19,25-29H2,1-15H3/b21-20+,30-18+,31-23+,32-22+,34-24+/t33-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1
InChIKeyCBFPSWROKQDVMQ-HETPTNIESA-N
Species of MetaboliteComponentSourceComments
Nocardiopsisspecies (ncbitaxon:310350) - PubMed (15987196)
ChEBI Ontology
Outgoing Relation(s)
Apoptolidin B (CHEBI:221761) is a macrolide (CHEBI:25106)
IUPAC Name 
(3E,5E,7E,9R,10R,11E,13E,18R,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-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
Manual XrefsDatabases
9962764ChemSpider