(Q104976182)

English

[(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

group of stereoisomers with the chemical formula C₂₀H₃₀O₇

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instance of

group of stereoisomers

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subclass of

trichothecane sesquiterpenoid

1 reference

inferred from

trichothecane sesquiterpenoid

mass

382.1991533 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₀H₃₀O₇

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canonical SMILES

O=C(OC1C(=CC2OC3C(O)C(O)C(C)(C43OC4)C2(CO)C1)C)CC(C)C

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isomeric SMILES

CC1=C[C@H]2OC3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C

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Identifiers

InChI

InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17?,18+,19+,20+/m0/s1

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InChIKey

DDAUKBBLCGQHIP-NEAPVTOHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DDAUKBBLCGQHIP-NEAPVTOHSA-N

(Q104976182)

[(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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