1-[3-[2,3-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]-2,4,6-trihydroxyphenyl]ethanone

CAS Registry Number®

152041-20-8
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CAS Name

1-[3-[2,3-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]-2,4,6-trihydroxyphenyl]ethanone

Molecular Formula

C28H26O17

Molecular Mass

634.50

Cite this Page

1-[3-[2,3-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]-2,4,6-trihydroxyphenyl]ethanone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=152041-20-8 (retrieved 2024-09-19) (CAS RN: 152041-20-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3/t17-,22-,24+,25+,26+/m1/s1

InChIKey

InChIKey=NJYDDAGEVQMOBI-TYPSQELGSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=C(O)C(C(C)=O)=C(O)C=C4O

Canonical SMILES

O=C(OC1C(O)C(OC(C=2C(O)=CC(O)=C(C(=O)C)C2O)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)CO)C4=CC(O)=C(O)C(O)=C4

Other Names for this Substance

  • Ethanone, 1-[3-[2,3-bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]-2,4,6-trihydroxyphenyl]-
  • Benzoic acid, 3,4,5-trihydroxy-, 2′,3′-diester with 1-(3-β-D-glucopyranosyl-2,4,6-trihydroxyphenyl)ethanone
  • 1-[3-[2,3-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]-2,4,6-trihydroxyphenyl]ethanone