(Q110076766)

English

(1R,5S,8R)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

group of stereoisomers with the chemical formula C₃₁H₄₆O₄

In more languages

Statements

group of stereoisomers

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chemical compound

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482.339609952 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₆O₄

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canonical SMILES

O=C1C(=C(O)C2(C(=O)C1(C(=O)C(C)CC)C(C)(CCC=C(C)C)CC2)CC=C(C)C)CC=C(C)C

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isomeric SMILES

CCC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C(O)[C@@](CC=C(C)C)(CC[C@@]1(C)CCC=C(C)C)C2=O

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Hypericum perforatum

1 reference

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

Identifiers

InChI=1S/C31H46O4/c1-10-23(8)25(32)31-27(34)24(14-13-21(4)5)26(33)30(28(31)35,17-15-22(6)7)19-18-29(31,9)16-11-12-20(2)3/h12-13,15,23,33H,10-11,14,16-19H2,1-9H3/t23?,29-,30-,31+/m1/s1

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PCDBLTMDEOQPKQ-FSSOGBRXSA-N

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1 reference

17 September 2022

based on heuristic

inferred from InChIKey

1 reference

based on heuristic

inferred from InChIKey

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