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CHEBI:199633 - Myrotoxin B

ChEBI IDCHEBI:199633
ChEBI NameMyrotoxin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34O11
Net Charge0
Average Mass558.580
Monoisotopic Mass558.21011
SMILESCC(=O)O[C@H]1C[C@@]23COC(=O)[C@H]4O[C@@]45CCO/C(=C\C/C=C\C(=O)O[C@@H]4CC(OC2C=C1C)C1(CO1)[C@]43C)C5O
InChIInChI=1S/C29H34O11/c1-15-10-20-27(12-18(15)37-16(2)30)13-35-25(33)24-28(40-24)8-9-34-17(23(28)32)6-4-5-7-22(31)39-19-11-21(38-20)29(14-36-29)26(19,27)3/h5-7,10,18-21,23-24,32H,4,8-9,11-14H2,1-3H3/b7-5-,17-6-/t18-,19+,20?,21?,23?,24+,26+,27+,28+,29?/m0/s1
InChIKeyBDPRKFBFVAVFJK-HHTQSGNKSA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - DOI (10.1016/s0040-4039(00)94970-0)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
Myrotoxin B (CHEBI:199633) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1R,3S,7R,9S,16S,17R,20Z,23Z)-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-10,20,23-triene-15,2'-oxirane]-9-yl] acetate