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

CAS Registry Number®

152041-18-4

CAS Name

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

Molecular Formula

C21H22O13

Molecular Mass

482.39

Cite this Page

1-[2,4,6-Trihydroxy-3-[2-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]ethanone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=152041-18-4 (retrieved 2025-02-26) (CAS RN: 152041-18-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H22O13/c1-6(23)13-8(24)4-9(25)14(17(13)30)19-20(18(31)16(29)12(5-22)33-19)34-21(32)7-2-10(26)15(28)11(27)3-7/h2-4,12,16,18-20,22,24-31H,5H2,1H3/t12-,16-,18+,19+,20-/m1/s1

InChIKey

InChIKey=ABXKUABLJLHDAO-NHHXIYCKSA-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]2O)C3=C(O)C(C(C)=O)=C(O)C=C3O

Canonical SMILES

O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C)C2O)CO)C3=CC(O)=C(O)C(O)=C3

Other Names for this Substance

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

CAS INSIGHTSTM
Samples on a microarray, illustration