(Q104945314)

English

(1R,4aR,6R,7R,7aS)-6-(3-hydroxybenzoyl)oxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(1S,4aS,6R,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-[(3-hydroxybenzoyl)oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

496.158076336 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₃H₂₈O₁₂

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C=4C=CC=C(O)C4)C3C

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isomeric SMILES

C[C@@H]1[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1OC(=O)c1cccc(O)c1

0 references

found in taxon

Swertia japonica

1 reference

stated in

A New Iridoid Glucoside of Swertia japonica

Identifiers

InChI

InChI=1S/C23H28O12/c1-9-14(33-21(31)10-3-2-4-11(25)5-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8-9,12,14-19,22-28H,6-7H2,1H3,(H,29,30)/t9-,12-,14+,15+,16+,17+,18-,19+,22+,23+/m0/s1

0 references

InChIKey

BSMWQZICWPFTBG-WXPXRUNGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BSMWQZICWPFTBG-WXPXRUNGSA-N

(Q104945314)

(1R,4aR,6R,7R,7aS)-6-(3-hydroxybenzoyl)oxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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Identifiers

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