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CHEBI:207067 - Roridoxin B

ChEBI IDCHEBI:207067
ChEBI NameRoridoxin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O12
Net Charge0
Average Mass604.649
Monoisotopic Mass604.25198
SMILESCCO[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)[C@@H](OC(C)=O)C[C@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1
InChIInChI=1S/C31H40O12/c1-5-37-31-9-7-6-8-23(33)42-20-13-22-30(16-39-30)27(20,4)28(14-19(40-18(3)32)17(2)12-21(28)41-22)15-36-25(34)24-29(43-24,26(31)35)10-11-38-31/h6,8,12,19-22,24,26,35H,5,7,9-11,13-16H2,1-4H3/b8-6-/t19-,20+,21+,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1
InChIKeyGHWWRFXNSNYZRJ-JTXBIYHLSA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - PubMed (31730339)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
Roridoxin B (CHEBI:207067) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1R,3S,7R,9S,12R,14R,15S,16S,17R,20Z,24S,28R)-24-ethoxy-28-hydroxy-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20-diene-15,2'-oxirane]-9-yl] acetate