(Q105244161)

English

methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

Methyl 4a,5,7-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

422.142426272 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₇H₂₆O₁₂

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)C(O)CC3(O)C

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)C[C@@H](O)[C@]12O

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found in taxon

henbit deadnettle

1 reference

stated in

Three New Monoterpene Glucosides fromLamium amplexicaule

Phlomis rigida

1 reference

stated in

Phlorigidosides A-C, iridoid glucosides from Phlomis rigida

Stachytarpheta mutabilis

1 reference

stated in

6β-Hydroxyipolamiide, an iridoid glucoside from Stachytarpheta mutabilis

Identifiers

InChI

InChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17-/m1/s1

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InChIKey

RRKJSAASNMDKLI-NZHINYMZSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105244161)

methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

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