(Q104909396)

English

(1S,4aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

7-(Benzoyloxymethyl)-1-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

610.189770388 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,4aR)-7-(benzoyloxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₄O₁₅

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C4=C(COC(=O)C=5C=CC=CC5)CCC14

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isomeric SMILES

O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2=C(COC(=O)c3ccccc3)CC[C@H]12

0 references

found in taxon

Paederota lutea

1 reference

stated in

Iridoid glucosides of Paederota lutea and the relationships between Paederota and Veronica.

Gentiana straminea

1 reference

stated in

Traceability of Geographical Origin in Gentiana straminea by UPLC-Q Exactive Mass and Multivariate Analyses

Identifiers

InChI

InChI=1S/C28H34O15/c29-16-10-40-27(22(33)19(16)30)41-11-17-20(31)21(32)23(34)28(42-17)43-26-18-13(6-7-14(18)15(9-39-26)24(35)36)8-38-25(37)12-4-2-1-3-5-12/h1-5,9,14,16-17,19-23,26-34H,6-8,10-11H2,(H,35,36)/t14-,16+,17-,19+,20-,21+,22+,23-,26+,27-,28+/m1/s1

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InChIKey

ACYSRUVVWAZOEU-FBCZEWALSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104909396)

(1S,4aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

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Identifiers

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