(Q105001672)

English

2-[(4R,5S,7R,8S,11S,12S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid

chemical compound

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1 reference

2-[16,17,20-Trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

622.080613864 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2-[(4R,5S,7R,8S,11R,12R,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₂₂O₁₈

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canonical SMILES

O=C(O)CC1C(=O)OC2C(O)C(OC(=O)C3=CC(O)=C(O)C=4OC(=O)C1C43)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)OC2CO

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isomeric SMILES

O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2CO

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found in taxon

Pelargonium reniforme

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stated in

Pelargoniins, new ellagitannins from Pelargonium reniforme

Phyllanthus virgatus

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stated in

Tannins, flavonol sulfonates, and a norlignan from phyllanthus virgatus

Identifiers

InChI

InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)/t8-,12+,15-,18-,19+,21+,26-/m0/s1

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InChIKey

FUFSTUTVLLDTGB-XFGNAUIJSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105001672)

2-[(4R,5S,7R,8S,11S,12S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid

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