1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-, chloride

CAS Registry Number®

39814-18-1

CAS Name

1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-, chloride

Molecular Formula

C28H33O17.Cl

Cite this Page

1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-, chloride.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=39814-18-1 (retrieved 2024-11-26) (CAS RN: 39814-18-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27;/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33);1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1

InChIKey

InChIKey=DZCZGPYUTBGNQQ-DHXGRXBNSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(O)=C3)[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O.[Cl-]

Canonical SMILES

[Cl-].OC=1C=C(O)C=2C=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=[O+]C2C1)C=5C=C(O)C(O)=C(OC)C5

Other Names for this Substance

  • 1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-, chloride
  • Petunidin-3-gentiobioside

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