(Q105177940)

English

(1R,4aS,6R,7R,7aS)-6-[3-(3-hydroxybenzoyl)oxybenzoyl]oxy-7-methyl-1-[(2S,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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instance of

type of chemical entity

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subclass of

6-[3-(3-Hydroxybenzoyl)oxybenzoyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

616.179205704 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₃₂O₁₄

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C=4C=CC=C(OC(=O)C=5C=CC=C(O)C5)C4)C3C

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isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C[C@H]1OC(=O)c1cccc(OC(=O)c3cccc(O)c3)c1)C(C(=O)O)=CO[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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found in taxon

Swertia japonica

1 reference

stated in

A New Iridoid Glucoside of Swertia japonica

Identifiers

InChI

InChI=1S/C30H32O14/c1-13-20(42-28(39)15-5-3-7-17(9-15)41-27(38)14-4-2-6-16(32)8-14)10-18-19(26(36)37)12-40-29(22(13)18)44-30-25(35)24(34)23(33)21(11-31)43-30/h2-9,12-13,18,20-25,29-35H,10-11H2,1H3,(H,36,37)/t13-,18+,20+,21+,22+,23+,24-,25+,29+,30-/m0/s1

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InChIKey

NEICHVDTJPKDLU-SOMWNHAZSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NEICHVDTJPKDLU-SOMWNHAZSA-N

(Q105177940)

(1R,4aS,6R,7R,7aS)-6-[3-(3-hydroxybenzoyl)oxybenzoyl]oxy-7-methyl-1-[(2S,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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