CHEBI:223767 - Aplasmomycin C

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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 Aplasmomycin C
ChEBI ID CHEBI:223767
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H64BO16
Net Charge -1
Average Mass 859.790
Monoisotopic Mass 859.42929
InChI InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11+,14-12+/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43+,44+,45?/m1/s1
InChIKey ALZCWBWMDGBRCS-XRLILKNRSA-N
SMILES O=C1O[C@@H]2[C@H](O[C@@H](C2)C=CC[C@H](OC(=O)C)C([C@H]3O[C@]4(O[B-]56O[C@H]1[C@@]7(O[C@H](C([C@@H](OC(=O)C)CC=C[C@@H]8C[C@H](OC([C@H]4O5)=O)[C@H](O8)C)(C)C)CC[C@H]7C)O6)[C@@H](CC3)C)(C)C)C
Metabolite of Species Details
Streptomyces griseus (NCBI:txid1911) See: PubMed
ChEBI Ontology
Outgoing Aplasmomycin C (CHEBI:223767) is a macrolide (CHEBI:25106)
IUPAC Name
[(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-32-acetyloxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate
Manual Xref Database
78443823 ChemSpider
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