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CHEBI:218044 - Roritoxin A

ChEBI IDCHEBI:218044
ChEBI NameRoritoxin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34O10
Net Charge0
Average Mass542.581
Monoisotopic Mass542.21520
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]56OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)C31CO1)[C@H]5OC(O)C6O
InChIInChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3-5,8,11-12,18-20,23-25,32-33H,6-7,9-10,13-15H2,1-2H3/b5-3-,8-4+,17-12-/t18-,19-,20-,23?,24-,25?,26-,27-,28-,29?/m1/s1
InChIKeyBBRXIMOXXQYCCP-DJRRHNPHSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - DOI (10.1021/jo00365a010)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
Roritoxin A (CHEBI:218044) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,2E,4Z,8R,9S,11R,13R,18R,22E,24R)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione