(Q105186082)

English

[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[3-Hydroxy-6,8a-dimethyl-8-(2-methylbut-2-enoyloxy)-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

456.251188872 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₆O₆

0 references

canonical SMILES

O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3

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isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C

0 references

found in taxon

Ferula communis

1 reference

stated in

Isolation of daucane esters from Ferula communis var. Brevifolia

Ferula vesceritensis

1 reference

stated in

Phytochemical investigation and antimicrobial activity of crude extract of the roots of Ferula vesceritensis

Identifiers

InChI

InChI=1S/C27H36O6/c1-7-18(5)24(29)33-22-15-17(4)14-21(32-25(30)19-8-10-20(28)11-9-19)23-26(22,6)12-13-27(23,31)16(2)3/h7-11,15-16,21-23,28,31H,12-14H2,1-6H3/b18-7-/t21-,22+,23+,26+,27+/m0/s1

0 references

InChIKey

NUXKLJINNAOFAH-KIBFMCBCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NUXKLJINNAOFAH-KIBFMCBCSA-N

(Q105186082)

[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate

Statements

Identifiers

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