CHEBI:222244 - Oligomycin E

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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 Oligomycin E
ChEBI ID CHEBI:222244
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H72O13
Net Charge 0
Average Mass 821.058
Monoisotopic Mass 820.49729
InChI InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18+/t24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,37+,39+,40+,42+,43+,44+,45+/m1/s1
InChIKey UWEZMQMMPORRMH-XBUZHXRVSA-N
SMILES O=C1O[C@@H]2[C@](O)([C@@]3(O[C@@H]([C@H]2C)CC[C@H](C=CC=CC[C@@H](C)[C@@H]([C@@](C([C@H]([C@H]([C@@H](C([C@@H]([C@H]([C@@H](C=C1)C)O)C)=O)C)O)C)=O)(O)C)O)CC)O[C@H]([C@@H](C)CC3=O)C[C@H](O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Oligomycin E (CHEBI:222244) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,4E,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone