CHEBI:210969 - Myrothecine 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 Myrothecine C
ChEBI ID CHEBI:210969
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H36O11
Net Charge 0
Average Mass 560.596
Monoisotopic Mass 560.22576
InChI InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/b5-3-,15-11?/t16-,17+,18+,21-,22+,23?,25-,26?,27+,28-,29?/m0/s1
InChIKey SEKPJWXEBCJPDB-FCGUCEQESA-N
SMILES O=C1OC[C@@]23C4(C5(O)[C@H](OC2[C@@H]([C@](O)(C)CC3)C5)C[C@H]4OC(=O)C=CCC[C@]67[C@@H](C(=C1)CCO6)OC(=O)[C@@H]7O)C
Metabolite of Species Details
Myrothecium (NCBI:txid5531) See: PubMed
ChEBI Ontology
Outgoing Myrothecine C (CHEBI:210969) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,4Z,8R,11R,14S,15S,18R,24R,27R)-10,15,27-trihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.18,11.110,14.01,24.09,18.013,18]dotriaconta-4,22-diene-6,21,26-trione
Manual Xref Database
78445539 ChemSpider
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