(Q105145870)

English

(3S,3aR,4aS,7S,8aR,9aR)-3,8a-dimethyl-5-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3,8a-dimethyl-5-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

1 reference

based on heuristic

inferred from SMILES

mass

412.209717984 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₃₂O₈

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canonical SMILES

O=C1OC2CC3(C)CC(OC4OC(CO)C(O)C(O)C4O)CC(=C)C3CC2C1C

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isomeric SMILES

C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12

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found in taxon

Carpesium macrocephalum

1 reference

stated in

Sesquiterpene lactone glycosides, eudesmanolides, and other constituents from Carpesium macrocephalum

Identifiers

InChI

InChI=1S/C21H32O8/c1-9-4-11(27-20-18(25)17(24)16(23)15(8-22)29-20)6-21(3)7-14-12(5-13(9)21)10(2)19(26)28-14/h10-18,20,22-25H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,15+,16+,17-,18+,20+,21+/m0/s1

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InChIKey

KTNBVDHNGFHRCF-AAUGAYGCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KTNBVDHNGFHRCF-AAUGAYGCSA-N

1 reference

(Q105145870)

(3S,3aR,4aS,7S,8aR,9aR)-3,8a-dimethyl-5-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

Statements

Identifiers

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