CHEBI:199633 - Myrotoxin B

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ChEBI Name Myrotoxin B
ChEBI ID CHEBI:199633
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H34O11
Net Charge 0
Average Mass 558.580
Monoisotopic Mass 558.21011
InChI InChI=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
InChIKey BDPRKFBFVAVFJK-HHTQSGNKSA-N
SMILES O=C1O[C@H]2[C@@]3([C@@]4(C(C=C(C)[C@H](C4)OC(=O)C)OC(C2)C35OC5)COC(=O)[C@@H]6[C@@]7(C(C(=CCC=C1)OCC7)O)O6)C
Metabolite of Species Details
Paramyrothecium roridum (NCBI:txid1859971) See: DOI
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via trichothecene )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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