(Q104923602)

English

2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,6aS,9aS,9bS)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6-hydroxy-3,6,9-trimethyl-2-oxoazuleno(4,5-b)furan-3,4-diyl ester, (2Z,2'Z)-

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

guaiane sesquiterpenoid

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mass

446.230453428 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₅H₃₄O₇

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canonical SMILES

O=C(OC1CC(O)(C)C2CC=C(C)C2C3OC(=O)C(OC(=O)C(=CC)C)(C)C13)C(=CC)C

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isomeric SMILES

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

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found in taxon

Laserpitium siler

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stated in

Components of the extract from the underground parts of Laserpitium siler L. of slovenian origin, mainly sesquiterpenic lactones

Siler montanum

1 reference

stated in

Components of the extract from the underground parts of Laserpitium siler L. of slovenian origin, mainly sesquiterpenic lactones

Identifiers

InChI

InChI=1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8+,14-9+/t16-,17-,18+,19+,20-,24-,25-/m0/s1

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InChIKey

BCRODGCGQKENCQ-WDJOZNPPSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104923602)

2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,6aS,9aS,9bS)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6-hydroxy-3,6,9-trimethyl-2-oxoazuleno(4,5-b)furan-3,4-diyl ester, (2Z,2'Z)-

Statements

Identifiers

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