(Q104970548)

English

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

chemical compound

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instance of

type of chemical entity

0 references

subclass of

4C-substituted flavan

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2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

1 reference

based on heuristic

inferred from SMILES

mass

850.210899756 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

1 reference

based on heuristic

inferred from InChIKey

chemical formula

C₄₅H₃₈O₁₇

0 references

canonical SMILES

OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3C(C4=C(O)C=C(O)C5=C4OC(C6=CC=C(O)C(O)=C6)C(O)C5C=7C(O)=CC(O)=C8C7OC(C9=CC=C(O)C(O)=C9)C(O)C8)C2O

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isomeric SMILES

Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)[C@H]4c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)[C@H]2O)cc1

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found in taxon

Rumex acetosa

1 reference

stated in

Proanthocyanidins and a phloroglucinol derivative from Rumex acetosa L.

Identifiers

InChI

InChI=1S/C45H38O17/c46-19-5-1-16(2-6-19)42-39(58)37(33-27(53)11-20(47)12-32(33)60-42)35-29(55)15-30(56)36-38(40(59)43(62-45(35)36)18-4-8-23(49)26(52)10-18)34-28(54)14-24(50)21-13-31(57)41(61-44(21)34)17-3-7-22(48)25(51)9-17/h1-12,14-15,31,37-43,46-59H,13H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

0 references

InChIKey

CUWYYGBRYUJROZ-XILRTYJMSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

KNApSAcK ID

C00056712

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CUWYYGBRYUJROZ-XILRTYJMSA-N

(Q104970548)

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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Identifiers

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