(Q105202297)

English

[(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl] 4-hydroxy-2-methylidenebutanoate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

(9-Formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl) 4-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from SMILES

mass

380.183503236 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3S,3aR,4S,5aR,6R,9R,9aS,9bR)-9-formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl] 4-hydroxy-2-methylidenebutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₈O₇

0 references

canonical SMILES

O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)CCO)C3C(OC(=O)C3C)C12

0 references

isomeric SMILES

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

0 references

found in taxon

Centaurea pullata

2 references

stated in

A novel sesquiterpene lactone from Centaurea pullata: Structure elucidation, antimicrobial activity, and prediction of pharmacokinetic properties

stated in

Minor sesquiterpene lactones from Centaurea pullata and their antimicrobial activity.

Identifiers

InChI

InChI=1S/C20H28O7/c1-10(6-7-21)18(24)26-13-8-20(3)14(23)5-4-12(9-22)16(20)17-15(13)11(2)19(25)27-17/h9,11-17,21,23H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,16+,17-,20-/m0/s1

0 references

InChIKey

OWTWBLYOTMJQME-YNUHDSIXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OWTWBLYOTMJQME-YNUHDSIXSA-N

(Q105202297)

[(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl] 4-hydroxy-2-methylidenebutanoate

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