(Q105135661)

English

2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(1R)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-[5-methoxycarbonyl-3-[1-(2-methylbut-2-enoyloxy)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

2-[(3S,4S)-5-methoxycarbonyl-3-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

504.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2-[(2R,3S,4S)-5-methoxycarbonyl-3-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

1 reference

1 reference

C₂₂H₃₂O₁₃

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canonical SMILES

O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C(=CC)C)C)C(=O)OC

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isomeric SMILES

C/C=C(\C)C(=O)O[C@H](C)[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O

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found in taxon

Calycophyllum spruceanum

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stated in

seco-iridoids from Calycophyllum spruceanum (Rubiaceae).

stated in

seco-iridoids from Calycophyllum spruceanum (Rubiaceae).

Identifiers

InChI

InChI=1S/C22H32O13/c1-5-9(2)19(29)33-10(3)15-11(6-14(24)25)12(20(30)31-4)8-32-21(15)35-22-18(28)17(27)16(26)13(7-23)34-22/h5,8,10-11,13,15-18,21-23,26-28H,6-7H2,1-4H3,(H,24,25)/b9-5+/t10-,11-,13-,15-,16-,17+,18-,21+,22+/m1/s1

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InChIKey

JVEXRQAKPOSWCW-WGOFRKARSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JVEXRQAKPOSWCW-WGOFRKARSA-N

(Q105135661)

2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(1R)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

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