(Q105155338)

English

(1R,4aR,6S,7S,7aR)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-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

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subclass of

(1S,4aS,6R,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6-[(3-hydroxybenzoyl)oxy]-1-[[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

702.215985136 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4aR,6S,7S,7aR)-1-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

1 reference

C₃₄H₃₈O₁₆

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C4C1CC(OC(=O)C=5C=CC=C(O)C5)C4C

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isomeric SMILES

COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3OC=C(C(=O)O)[C@@H]4C[C@H](OC(=O)c5cccc(O)c5)[C@@H](C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)cc(OC)c1O

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found in taxon

Swertia franchetiana

1 reference

stated in

Two new iridoid glycosides from the Tibetan folk medicine Swertia franchetiana

Identifiers

InChI

InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m1/s1

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InChIKey

LPSKMPVDZRGUPK-BECJNIJOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LPSKMPVDZRGUPK-BECJNIJOSA-N

(Q105155338)

(1R,4aR,6S,7S,7aR)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Statements

Identifiers

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