(Q104971645)

English

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[10-(Hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from SMILES

mass

420.178417856 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aR,4R,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3aR,4S,6Z,10E,11aS)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from InChI

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₈

0 references

canonical SMILES

O=C1OC2C=C(CO)CCC=C(C)CC(OC(=O)C(=C)C(O)COC(=O)C)C2C1=C

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isomeric SMILES

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

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found in taxon

Centaurea aspera

1 reference

stated in

Sesquiterpenes from Centaurea aspera

Centaurea attica

1 reference

stated in

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

Centaurea cineraria

1 reference

stated in

Sesquiterpene lactones and flavones from Centaurea cineraria subsp. Umbrosa

Centaurea derventana

1 reference

stated in

Sesquiterpene Lactones fromCentaureaSpecies:C. derventanaandC. kosaninii

Centaurea napifolia

1 reference

stated in

Sesquiterpene Lactones and Other Constituents ofCentaurea napifolia

Centaurea sphaerocephala

1 reference

stated in

Sesquiterpene lactones from Centaurea sphaerocephala ssp. sphaerocephala

Centaurea kernerana

1 reference

stated in

Sesquiterpene Lactones fromCentaureaSpecies:C. derventanaandC. kosaninii

Identifiers

InChI

InChI=1S/C22H28O8/c1-12-6-5-7-16(10-23)9-19-20(14(3)22(27)30-19)18(8-12)29-21(26)13(2)17(25)11-28-15(4)24/h6,9,17-20,23,25H,2-3,5,7-8,10-11H2,1,4H3/b12-6+,16-9-/t17-,18+,19-,20-/m1/s1

0 references

InChIKey

CWWRPXCOCWBKLA-YEBFWQNLSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104971645)

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

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Identifiers

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