CHEBI:227428 - Apoptolidin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Apoptolidin
ChEBI ID CHEBI:227428
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H96O21
Net Charge 0
Average Mass 1129.385
Monoisotopic Mass 1128.64441
InChI InChI=1S/C58H96O21/c1-29-17-16-18-40(59)43(69-13)25-45(76-55(65)33(5)23-31(3)21-30(2)22-32(4)41(20-19-29)77-56-51(63)50(62)52(71-15)37(9)74-56)53(64)58(67)35(7)48(60)34(6)42(79-58)24-39(28-68-12)75-47-27-57(11,66)54(38(10)73-47)78-46-26-44(70-14)49(61)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,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
InChIKey WILMROCKORZEMQ-AIUMZUNXSA-N
SMILES O=C1O[C@H]([C@@H](O)[C@@]2(O[C@@H]([C@H](C)[C@@H]([C@H]2C)O)C[C@@H](O[C@@H]3O[C@H]([C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)OC)C)[C@](C3)(O)C)C)COC)O)C[C@H](OC)[C@@H](O)CCC=C(C=C[C@H]([C@@H](C=C(C=C(C=C1C)C)C)C)O[C@@H]5O[C@H]([C@H](OC)[C@H]([C@@H]5O)O)C)C
Metabolite of Species Details
Nocardiopsisspecies (NCBI:txid310350) See: PubMed
ChEBI Ontology
Outgoing Apoptolidin (CHEBI:227428) 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-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
Manual Xrefs Databases
9472749 ChemSpider
ZH7 PDBeChem
View more database links