CHEBI:215591 - Thiocladospolide J

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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 Thiocladospolide J
ChEBI ID CHEBI:215591
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O10S
Net Charge 0
Average Mass 558.680
Monoisotopic Mass 558.24987
InChI InChI=1S/C27H42O10S/c1-17(9-6-4-8-12-20(29)23-13-14-25(32)37-23)35-26(33)22(31)16-38-24-15-21(30)19(28)11-7-3-5-10-18(2)36-27(24)34/h13-14,17-20,22-24,28-29,31H,3-12,15-16H2,1-2H3/t17-,18-,19+,20+,22-,23+,24+/m1/s1
InChIKey KPILJRSNGLXCKI-VJDUZYELSA-N
SMILES S([C@@H]1C(=O)O[C@@H](CCCCC[C@@H](C(C1)=O)O)C)C[C@@H](O)C(=O)O[C@@H](CCCCC[C@H](O)[C@H]2OC(=O)C=C2)C
Metabolite of Species Details
Cladosporium (NCBI:txid5498) See: PubMed
ChEBI Ontology
Outgoing Thiocladospolide J (CHEBI:215591) is a macrolide (CHEBI:25106)
IUPAC Name
[(2R,8S)-8-hydroxy-8-[(2S)-5-oxo-2H-uran-2-yl]octan-2-yl] (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulanyl]propanoate
Manual Xref Database
101936541 ChemSpider
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