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CHEBI:221218 - Roritoxin D

ChEBI IDCHEBI:221218
ChEBI NameRoritoxin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O11
Net Charge0
Average Mass556.564
Monoisotopic Mass556.19446
SMILESCC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=C\[C@]56OCC[C@@]7(OC7C(=O)OC[C@@]2(CC1)[C@]4(C)C31CO1)[C@H]5OC(=O)C6O
InChIInChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3/b5-3-,7-4+/t16-,17-,18?,20?,21?,24+,25-,26-,27-,28+,29?/m1/s1
InChIKeyCITZZDPFYHUTBE-ANWGOTTISA-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 D (CHEBI:221218) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,7R,12R,16S,17R,20Z,22E,24R,28R)-25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione