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CHEBI:216456 - 12,13-Deoxytrichoverrin B

ChEBI IDCHEBI:216456
ChEBI Name12,13-Deoxytrichoverrin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O8
Net Charge0
Average Mass516.631
Monoisotopic Mass516.27232
SMILESC=C1[C@H]2C[C@@H](OC(=O)/C=C/C=C/[C@@H](O)[C@@H](C)O)[C@]1(C)[C@@]1(COC(=O)/C=C(\C)CCO)CCC(C)=C[C@H]1O2
InChIInChI=1S/C29H40O8/c1-18-10-12-29(17-35-27(34)15-19(2)11-13-30)25(14-18)36-23-16-24(28(29,5)20(23)3)37-26(33)9-7-6-8-22(32)21(4)31/h6-9,14-15,21-25,30-32H,3,10-13,16-17H2,1-2,4-5H3/b8-6+,9-7+,19-15+/t21-,22-,23-,24-,25-,28-,29-/m1/s1
InChIKeyDQMXCXZEZVSOMG-DMELOKKLSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - DOI (10.1021/np50063a036)
ChEBI Ontology
Outgoing Relation(s)
12,13-Deoxytrichoverrin B (CHEBI:216456) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
[(1S,2R,7R,9R,11R)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (2E,4E,6R,7R)-6,7-dihydroxyocta-2,4-dienoate
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78441540ChemSpider