Pelargonidin 3-sophoroside

CAS Registry Number®

34365-81-6

CAS Name

Pelargonidin 3-sophoroside

Molecular Formula

C27H31O15.Cl

Cite this Page

Pelargonidin 3-sophoroside.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=54542-60-8 (retrieved 2024-11-24) (CAS RN: 34365-81-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H30O15.ClH/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10;/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-;/m1./s1

InChIKey

InChIKey=FSMNXJJQKSHMJU-VENVAYKGSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC=C(O)C=C3)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4.[Cl-]

Canonical SMILES

[Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(O)C3C=C2OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O

Other Names for this Substance

  • 1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1)
  • Flavylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-4′,5,7-trihydroxy-, chloride
  • 1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride
  • 4′,5,7-Trihydroxy-3-(sophorosyloxy)flavylium chloride
  • Pelargonidin 3-sophoroside

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Deleted or Replaced CAS Registry Numbers

35775-55-4, 54542-60-8

CAS INSIGHTSTM
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