Petunidin 3-rutinoside

CAS Registry Number®

39824-84-5
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CAS Name

Petunidin 3-rutinoside

Molecular Formula

C28H33O16.Cl

Cite this Page

Petunidin 3-rutinoside.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=39824-84-5 (retrieved 2024-09-21) (CAS RN: 39824-84-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H32O16.ClH/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2;/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33);1H/t9-,18+,19-,21+,22+,23-,24+,25+,27+,28+;/m0./s1

InChIKey

InChIKey=UXLIZWVKBBZVEQ-JSAVZNNHSA-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]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O.[Cl-]

Canonical SMILES

[Cl-].OC=1C=C(O)C=2C=C(OC3OC(COC4OC(C)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, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, chloride (1:1)
  • 1-Benzopyrylium, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, chloride
  • 3′,4′,5,7-Tetrahydroxy-5′-methoxy-3-[(O-rhamnosylglucosyl)oxy]flavylium chloride
  • Petunidin 3-rutinoside
  • 3-O-Rutinosylpetunidin