(Q104967816)

English

[(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl] 3,4,5-trihydroxybenzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(5,6,7,8,11,12,13,14,22,23-Decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl) 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

666.070443104 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₂₂O₂₀

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canonical SMILES

O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C=4C(O)=C(O)C(O)=C(O)C4C=5C(O)=C(O)C(O)=C(O)C15)C2O

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isomeric SMILES

O=C(O[C@@H]1O[C@@H]2COC(=O)c3c(O)c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(O)c3C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1

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found in taxon

Punica granatum

1 reference

stated in

NMR spectral analysis of polyphenols from Punica granatum

Identifiers

InChI

InChI=1S/C27H22O20/c28-5-1-4(2-6(29)12(5)30)24(41)47-27-22(40)23-13(31)7(45-27)3-44-25(42)10-8(14(32)18(36)20(38)16(10)34)9-11(26(43)46-23)17(35)21(39)19(37)15(9)33/h1-2,7,13,22-23,27-40H,3H2/t7-,13-,22-,23+,27+/m1/s1

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InChIKey

CPWYQGWOJMNXGJ-GWHAWYEISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CPWYQGWOJMNXGJ-GWHAWYEISA-N

(Q104967816)

[(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl] 3,4,5-trihydroxybenzoate

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Identifiers

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