(Q104909883)

English

[(3aR,4S,6aR,7S,8S,9S,9aS,9bR)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[9-(Chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

398.113230756 dalton

1 reference

1 reference

[(3aR,4S,6aR,7R,8S,9S,9aS,9bR)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₉H₂₃ClO₇

0 references

canonical SMILES

O=C(OC1CC(=C)C2C(O)C(O)C(O)(CCl)C2C3OC(=O)C(=C)C13)C(=C)C

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isomeric SMILES

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

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found in taxon

Centaurea

1 reference

stated in

Bisabolone derivatives and sesquiterpene lactones from centaurea species

Identifiers

InChI

InChI=1S/C19H23ClO7/c1-7(2)17(23)26-10-5-8(3)11-13(15-12(10)9(4)18(24)27-15)19(25,6-20)16(22)14(11)21/h10-16,21-22,25H,1,3-6H2,2H3/t10-,11-,12+,13-,14-,15+,16-,19-/m0/s1

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InChIKey

ADYLGDMJIHJMCB-FYUAWILJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ADYLGDMJIHJMCB-FYUAWILJSA-N

(Q104909883)

[(3aR,4S,6aR,7S,8S,9S,9aS,9bR)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

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