(Q104952393)

English

(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-(carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-[(8-hydroxy-2,6-dimethyloct-2-enoyl)oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

558.231241276 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₃₈O₁₃

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canonical SMILES

O=C(O)C1=COC(OC2OC(COC(=O)C(=CCCC(C)CCO)C)C(O)C(O)C2O)C(C=C)C1CC(=O)O

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isomeric SMILES

C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C(C)=C/CC[C@H](C)CCO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)O

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found in taxon

Olea europaea

1 reference

stated in

Novel Secoiridoid Glucosides inOlea europaeaLeaves Suffering from Boron Deficiency

Identifiers

InChI

InChI=1S/C26H38O13/c1-4-15-16(10-19(28)29)17(23(33)34)11-37-25(15)39-26-22(32)21(31)20(30)18(38-26)12-36-24(35)14(3)7-5-6-13(2)8-9-27/h4,7,11,13,15-16,18,20-22,25-27,30-32H,1,5-6,8-10,12H2,2-3H3,(H,28,29)(H,33,34)/b14-7+/t13-,15+,16-,18+,20+,21-,22+,25-,26-/m0/s1

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InChIKey

CBISEPGLGPECNR-CTCCMNGPSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CBISEPGLGPECNR-CTCCMNGPSA-N

(Q104952393)

(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

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