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CHEBI:203021 - Apoptolidin C

ChEBI IDCHEBI:203021
ChEBI NameApoptolidin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H96O19
Net Charge0
Average Mass1097.387
Monoisotopic Mass1096.65458
SMILESCOC[C@@H](C[C@H]1O[C@@](O)(C[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/C58H96O19/c1-31-18-16-17-19-41(67-13)25-42(74-55(63)35(5)24-33(3)22-32(2)23-34(4)44(21-20-31)75-56-52(62)51(61)53(69-15)39(9)72-56)28-58(65)37(7)49(59)36(6)45(77-58)26-43(30-66-12)73-48-29-57(11,64)54(40(10)71-48)76-47-27-46(68-14)50(60)38(8)70-47/h18,20-24,34,36-54,56,59-62,64-65H,16-17,19,25-30H2,1-15H3/b21-20+,31-18+,32-23+,33-22+,35-24+/t34-,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50-,51+,52+,53+,54+,56+,57+,58+/m1/s1
InChIKeyUMPAUSPAGVKVQN-DDCUUZBRSA-N
Species of MetaboliteComponentSourceComments
Nocardiopsisspecies (ncbitaxon:310350) - PubMed (15987196)
ChEBI Ontology
Outgoing Relation(s)
Apoptolidin C (CHEBI:203021) is a macrolide (CHEBI:25106)
IUPAC Name 
(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[[(2S,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]methyl]-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
9655048ChemSpider