(Q105031418)

English

[(1R,2R,3S,4R,5R)-5-[[(11R)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[5-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

670.262541404 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₂O₁₃

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canonical SMILES

O=C(OCC1CC(OC=2C(OC)=C(OC)C3=CC2CCCCC(O)CCC4=CC=C(O)C3=C4)C(O)C(O)C1O)C5=CC(O)=C(O)C(O)=C5

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isomeric SMILES

COc1c2cc(c(O[C@@H]3C[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCC[C@@H](O)CCc1ccc(O)c-2c1

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found in taxon

Morella rubra

1 reference

stated in

Constituents of Myrica rubra. III. Structures of two glycosides of myricanol.

Myrica rubra

1 reference

stated in

Constituents of Myrica rubra. III. Structures of two glycosides of myricanol.

Identifiers

InChI

InChI=1S/C35H42O13/c1-45-33-23-12-18(5-3-4-6-21(36)9-7-17-8-10-24(37)22(23)11-17)32(34(33)46-2)48-27-15-20(28(40)31(43)30(27)42)16-47-35(44)19-13-25(38)29(41)26(39)14-19/h8,10-14,20-21,27-28,30-31,36-43H,3-7,9,15-16H2,1-2H3/t20-,21-,27-,28-,30+,31+/m1/s1

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InChIKey

HONPWIXEJVXRQX-GNSMCVFJSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105031418)

[(1R,2R,3S,4R,5R)-5-[[(11R)-11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate

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