(Q105350362)

English

(3S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

1 reference

1 reference

652.091178548 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₂₄O₁₉

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canonical SMILES

O=CC=1OC(=O)C=2C=C(O)C(O)=C(O)C2C1C(C(=O)OC3C(O)C(O)C(OC3OC(=O)C4=CC(O)=C(O)C(O)=C4)CO)CC(=O)O

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isomeric SMILES

O=Cc1oc(=O)c2cc(O)c(O)c(O)c2c1[C@H](CC(=O)O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O

0 references

found in taxon

Pelargonium reniforme

2 references

stated in

Pelargoniins, new ellagitannins from Pelargonium reniforme

stated in

Pelargoniins, new ellagitannins from Pelargonium reniforme

Identifiers

InChI

InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34)/t9-,14+,20+,22-,23+,27-/m0/s1

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InChIKey

YLWUMIWVHGNITI-AKOLANEVSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YLWUMIWVHGNITI-AKOLANEVSA-N

(Q105350362)

(3S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

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