(Q105282526)

English

2-[(4R,5S,7R,8R,9S,12S,13S)-8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,15-tetraoxatetracyclo[11.6.1.04,9.016,20]icosa-1(19),16(20),17-trien-12-yl]acetic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-[8,17,18-Trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,15-tetraoxatetracyclo[11.6.1.04,9.016,20]icosa-1(19),16(20),17-trien-12-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

622.080613864 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₂₂O₁₈

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canonical SMILES

O=C(O)CC1C(=O)OC2C(O)C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C4=CC(O)=C(O)C=5OC(=O)C1C54)CO

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isomeric SMILES

O=C(O)C[C@@H]1C(=O)O[C@@H]2[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](CO)[C@H]2O

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found in taxon

Acalypha indica

1 reference

stated in

Phenolics fromAcalypha indica

Identifiers

InChI

InChI=1S/C26H22O18/c27-5-12-18(35)20-21(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)19-14(7)15(25(39)41-19)8(4-13(31)32)24(38)42-20/h1-3,8,12,15,18,20-21,26-30,33-35H,4-5H2,(H,31,32)/t8-,12+,15-,18+,20-,21+,26-/m0/s1

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InChIKey

UZXATVYJVPVWRM-WNPHLIFZSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105282526)

2-[(4R,5S,7R,8R,9S,12S,13S)-8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,15-tetraoxatetracyclo[11.6.1.04,9.016,20]icosa-1(19),16(20),17-trien-12-yl]acetic acid

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