(Q105249803)

English

[(1S,2R,7R,9R,11R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7S)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

chemical compound

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instance of

type of chemical entity

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subclass of

[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

1 reference

based on heuristic

inferred from SMILES

mass

642.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,7R,9S,11S,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7S)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,7R,9R,11R,12R)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1R,2R,7R,9S,11R,12R)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7S)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₅H₄₆O₁₁

0 references

canonical SMILES

O=C1OCC(=C1)CCOC(C=CC=CC(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C=C(C)CCO)C2(C)C53OC5)C(O)C

0 references

isomeric SMILES

CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1

0 references

found in taxon

Paramyrothecium roridum

1 reference

stated in

14'-Hydroxymytoxin B and 16-hydroxyroridin E, two new cytotoxic trichothecenes from Myrothecium roridum

Identifiers

InChI

InChI=1S/C35H46O11/c1-22-9-12-34(20-43-31(39)16-23(2)10-13-36)28(15-22)45-29-18-27(33(34,4)35(29)21-44-35)46-30(38)8-6-5-7-26(24(3)37)41-14-11-25-17-32(40)42-19-25/h5-8,15-17,24,26-29,36-37H,9-14,18-21H2,1-4H3/b7-5+,8-6-,23-16+/t24-,26-,27+,28+,29+,33+,34+,35-/m0/s1

0 references

InChIKey

SBZMQFWYHDOLHG-FENJEYBZSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105249803)

[(1S,2R,7R,9R,11R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7S)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

Statements

Identifiers

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