(Q105237774)

English

[(3aR,4S,5aR,6R,9S,9aS,9bR)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g]benzofuran-4-yl] 3,4-dihydroxy-2-methylene-butanoate

group of stereoisomers with the chemical formula C₂₀H₂₈O₈

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Statements

instance of

group of stereoisomers

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subclass of

eudesmane sesquiterpenoid

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inferred from

eudesmane sesquiterpenoid

mass

396.17841785599995 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₀H₂₈O₈

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canonical SMILES

O=C(OC1CC2(C)C(O)CCC(CO)C2C3OC(=O)C(=C)C13)C(=C)C(O)CO

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isomeric SMILES

C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](CO)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)C(O)CO

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found in taxon

Centaurea attica

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stated in

Sesquiterpene lactones from Centaurea thessala and Centaurea attica. Antifungal activity.

Centaurea orphanidea

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stated in

Secondary metabolites from Centaurea orphanidea

Centaurea spinosa

1 reference

stated in

Sesquiterpene lactones from Centaurea spinosa and their antibacterial and cytotoxic activities

Identifiers

InChI

InChI=1S/C20H28O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h11-17,21-24H,1-2,4-8H2,3H3/t11-,12?,13+,14-,15-,16-,17+,20+/m1/s1

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InChIKey

RJUDPZVUPTWQOS-JODRLRJLSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105237774)

[(3aR,4S,5aR,6R,9S,9aS,9bR)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g]benzofuran-4-yl] 3,4-dihydroxy-2-methylene-butanoate

Statements

Identifiers

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