(Q104980678)

English

(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-5-[(2S)-2-methylbutanoyl]-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

chemical compound

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instance of

type of chemical entity

0 references

subclass of

(1R,5S,6R,7S)-(RS)-adhyperforin

1 reference

based on heuristic

inferred from SMILES

mass

550.402210208 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₄O₄

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canonical SMILES

O=C1C(=C(O)C2(C(=O)C(C)CC)C(=O)C1(CC=C(C)C)CC(CC=C(C)C)C2(C)CCC=C(C)C)CC=C(C)C

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isomeric SMILES

CC[C@H](C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O

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found in taxon

Hypericum perforatum

1 reference

stated in

Identification of the major constituents of Hypericum perforatum by LC/SPE/NMR and/or LC/MS.

Identifiers

InChI

InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27-,28-,34+,35+,36-/m0/s1

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InChIKey

DHPDSOCOUJHGHE-VSTIYMNMSA-N

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(Q104980678)

(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-5-[(2S)-2-methylbutanoyl]-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Statements

Identifiers

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