CHEBI:216456 - 12,13-Deoxytrichoverrin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 12,13-Deoxytrichoverrin B
ChEBI ID CHEBI:216456
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H40O8
Net Charge 0
Average Mass 516.631
Monoisotopic Mass 516.27232
InChI InChI=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
InChIKey DQMXCXZEZVSOMG-DMELOKKLSA-N
SMILES O=C(OC[C@@]12[C@@]3(C(=C)[C@H](O[C@@H]1C=C(C)CC2)C[C@H]3OC(=O)/C=C/C=C/[C@@H](O)[C@H](O)C)C)/C=C(/CCO)\C
Metabolite of Species Details
Myrothecium (NCBI:txid5531) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
78441540 ChemSpider
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