EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205397 - (2'E)-Roridin L-2

ChEBI IDCHEBI:205397
ChEBI Name(2'E)-Roridin L-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O9
Net Charge0
Average Mass530.614
Monoisotopic Mass530.25158
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C/[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(CO)CC1)[C@]31CO1
InChIInChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
InChIKeyJGIYRVDWRBKREW-XYCYOQASSA-N
Species of MetaboliteComponentSourceComments
Albifimbria verrucaria (ncbitaxon:1859699) - PubMed (8882427)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
(2'E)-Roridin L-2 (CHEBI:205397) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-uran-3-yl)ethoxy]octa-2,4-dienoate
Manual XrefsDatabases
78440216ChemSpider