(Q105029229)

English

(2S,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

flavylium compound

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mass

625.17631139609 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Malvidin 3-O-beta-D-sambubioside

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₃O₁₆⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

OC=1C=C(O)C=2C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C(=[O+]C2C1)C=5C=C(OC)C(O)=C(OC)C5

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isomeric SMILES

COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O

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found in taxon

Vaccinium padifolium

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stated in

Anthocyanins in blue berries of Vaccinium padifolium

Identifiers

InChI

InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19+,20-,22+,23-,24-,26+,27-,28+/m0/s1

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InChIKey

HJGHEPQTASNXPM-HGQRIPLMSA-O

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105029229)

(2S,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Statements

Identifiers

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