CHEBI:214267 - Myrothecine I

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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 I
ChEBI ID CHEBI:214267
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H36O9
Net Charge 0
Average Mass 528.598
Monoisotopic Mass 528.23593
InChI InChI=1S/C29H36O9/c1-16-7-10-27-15-35-23(32)12-18-8-11-36-28(17(2)30,24(18)33)9-5-4-6-22(31)37-20-13-21-29(34,26(20,27)3)14-19(16)25(27)38-21/h4,6-7,12,19-21,24-25,33-34H,5,8-11,13-15H2,1-3H3/b6-4-,18-12-/t19-,20+,21+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKey IXGFBXJXGPNGBN-QOEVTPAHSA-N
SMILES O=C1OC[C@@]23[C@@]4([C@@]5(O)[C@H](O[C@@H]2[C@H](C(C)=CC3)C5)C[C@H]4OC(=O)C=CCC[C@]6([C@@H](C(=C1)CCO6)O)C(=O)C)C
Metabolite of Species Details
Paramyrothecium roridum (NCBI:txid1859971) See: PubMed
ChEBI Ontology
Outgoing Myrothecine I (CHEBI:214267) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,2S,3R,6Z,10S,14E,19R,23S,24R,26R,29R)-10-acetyl-1,29-dihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14,21-triene-5,16-dione