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CHEBI:200944 - 3-Hydroxyroridin E

ChEBI IDCHEBI:200944
ChEBI Name3-Hydroxyroridin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O9
Net Charge0
Average Mass530.614
Monoisotopic Mass530.25158
SMILESCC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C(O)[C@@H](OC(=O)/C=C/C=C[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1
InChIInChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5?,8-6+,18-14?/t19-,20-,21-,24?,25-,26-,27-,28-,29+/m1/s1
InChIKeyCXUYRNDRKDXIHC-MSTFQZLNSA-N
Species of MetaboliteComponentSourceComments
Albifimbria verrucaria (ncbitaxon:1859699) - PubMed (13678412)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxyroridin E (CHEBI:200944) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,3R,8R,17R,20E,24S,25S,26S)-27-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione