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CHEBI:210099 - Roritoxin C

ChEBI IDCHEBI:210099
ChEBI NameRoritoxin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O12
Net Charge0
Average Mass572.563
Monoisotopic Mass572.18938
SMILESC[C@@]12CC[C@@]34COC(=O)C5O[C@@]56CCO[C@]5(/C=C/C=C\C(=O)O[C@@H]7C[C@@H](O[C@@H]3[C@@H]1O2)C1(CO1)[C@]74C)C(O)C(=O)O[C@H]65
InChIInChI=1S/C29H32O12/c1-24-7-8-26-12-34-22(33)20-28(41-20)9-10-35-27(17(31)21(32)39-23(27)28)6-4-3-5-16(30)37-14-11-15(38-19(26)18(24)40-24)29(13-36-29)25(14,26)2/h3-6,14-15,17-20,23,31H,7-13H2,1-2H3/b5-3-,6-4+/t14-,15-,17?,18+,19-,20?,23+,24-,25-,26-,27-,28+,29?/m1/s1
InChIKeyLANVEQVSXWXQLN-PPLMHUQRSA-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 C (CHEBI:210099) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,7R,10R,12S,13S,15R,17S,18R,21Z,23E,25R,29R)-26-hydroxy-10,17-dimethylspiro[2,5,11,14,19,28,32-heptaoxaoctacyclo[23.4.3.115,18.01,3.07,13.07,17.010,12.025,29]tritriaconta-21,23-diene-16,2'-oxirane]-4,20,27-trione