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CHEBI:214267 - Myrothecine I

ChEBI IDCHEBI:214267
ChEBI NameMyrothecine I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H36O9
Net Charge0
Average Mass528.598
Monoisotopic Mass528.23593
SMILESCC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5[C@H]6C[C@@]4(O)[C@@]3(C)[C@]5(CC=C6C)COC(=O)/C=C(/CCO1)[C@H]2O
InChIInChI=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
InChIKeyIXGFBXJXGPNGBN-QOEVTPAHSA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - PubMed (33166597)
ChEBI Ontology
Outgoing Relation(s)
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