EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224145 - Myrothecine E

ChEBI IDCHEBI:224145
ChEBI NameMyrothecine E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H36O11
Net Charge0
Average Mass560.596
Monoisotopic Mass560.22576
SMILESC[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@]41O)[C@@](C)(O)CC[C@@]52COC(=O)C=C1CCOC2(CCC=CC(=O)O3)[C@H](O)C(=O)O[C@H]12
InChIInChI=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/t16-,17+,18+,21+,22+,23+,25-,26+,27+,28?,29-/m0/s1
InChIKeySEKPJWXEBCJPDB-OZMBQXGRSA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - PubMed (31117520)
ChEBI Ontology
Outgoing Relation(s)
Myrothecine E (CHEBI:224145) is a macrolide (CHEBI:25106)
IUPAC Name 
(8R,9S,10R,11R,13R,14S,15S,18R,24R,27S)-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