(Q105192628)

English

[(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from SMILES

mass

394.162767792 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₀H₂₆O₈

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canonical SMILES

O=C(OC1CC(C(O)=C)(C)C(C(=C)CO)C2OC(=O)C(=C)C12)C(=C)C(O)CO

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isomeric SMILES

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

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found in taxon

Centaurea spinosa

1 reference

stated in

Sesquiterpene lactones from Centaurea spinosa and their antibacterial and cytotoxic activities

Identifiers

InChI

InChI=1S/C20H26O8/c1-9(7-21)16-17-15(11(3)19(26)28-17)14(6-20(16,5)12(4)23)27-18(25)10(2)13(24)8-22/h13-17,21-24H,1-4,6-8H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1

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InChIKey

OINUCGBMSBDZAV-XFNMEUKGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OINUCGBMSBDZAV-XFNMEUKGSA-N

(Q105192628)

[(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

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