(Q105138929)

English

[(2R,3R)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

730.15338488 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₃₀O₁₆

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canonical SMILES

O=C(OC1CC2=C(O)C=C(O)C(=C2OC1C3=CC(O)=C(O)C(O)=C3)C4C=5C(O)=CC(O)=CC5OC(C6=CC=C(O)C(O)=C6)C4)C7=CC(O)=C(O)C(O)=C7

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isomeric SMILES

O=C(O[C@@H]1Cc2c(O)cc(O)c([C@@H]3C[C@@H](c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c43)c2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

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found in taxon

Phyllanthus emblica

1 reference

stated in

Phyllanemblinins A-F, new ellagitannins from Phyllanthus emblica

Identifiers

InChI

InChI=1S/C37H30O16/c38-16-8-22(42)31-18(11-28(51-29(31)9-16)13-1-2-19(39)21(41)3-13)32-23(43)12-20(40)17-10-30(52-37(50)15-6-26(46)34(49)27(47)7-15)35(53-36(17)32)14-4-24(44)33(48)25(45)5-14/h1-9,12,18,28,30,35,38-49H,10-11H2/t18-,28+,30-,35-/m1/s1

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InChIKey

KCTCMHLOHIMJEX-IQPRVWKTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KCTCMHLOHIMJEX-IQPRVWKTSA-N

(Q105138929)

[(2R,3R)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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