(Q105142371)

English

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

564.329833116 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₉

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canonical SMILES

O=C(OC1C(OC2OC(C)C(OC(=O)C)C(O)C2O)CC3(C)C(C(=CCC3C1(C)C)C)CCC(=O)C)C(=CC)C

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isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@H](CCC(C)=O)C(C)=CC[C@@H]2C1(C)C

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found in taxon

Baccharis pingraea

1 reference

stated in

Diterpene glycosides and other constituents from argentinian baccharis species

Baccharis glutinosa

1 reference

stated in

Diterpene glycosides and other constituents from argentinian baccharis species

Baccharis salicifolia

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stated in

Diterpene glycosides and other constituents from argentinian baccharis species

Baccharis douglasii

1 reference

stated in

Diterpene glycosides and other constituents from argentinian baccharis species

Identifiers

InChI

InChI=1S/C31H48O9/c1-10-16(2)28(36)40-27-22(39-29-25(35)24(34)26(19(5)37-29)38-20(6)33)15-31(9)21(13-12-18(4)32)17(3)11-14-23(31)30(27,7)8/h10-11,19,21-27,29,34-35H,12-15H2,1-9H3/b16-10-/t19-,21-,22+,23-,24+,25+,26-,27-,29-,31-/m1/s1

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InChIKey

KKTLQUDPSNWWDP-LSMDKQQLSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105142371)

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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