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Substance Name: Cyanidin 3-(6-(4-coumaroyl)-2-(xylosyl)-glucoside)-5-glucoside
RN: 139906-05-1
InChIKey: VKIASUFWPSUXTH-RGZJCQCWSA-N

Note

  • From fruits of Sambucus canadensis.

Molecular Formula

  • C41-H445-O22.Cl

Molecular Weight

  • 925.2375
 
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Names and Synonyms

Name of Substance

  • Cyanidin 3-(6-(4-coumaroyl)-2-(xylosyl)-glucoside)-5-glucoside

Synonym

  • CCXGG

Systematic Names

  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, chloride
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, chloride, (E)-

Registry Numbers

CAS Registry Number

  • 139906-05-1

System Generated Number

  • 0139906051

Molecular Formulas

Molecular Formula

  • C41-H445-O22.Cl

Molecular Formula Fragments

  • C41-H445-O22
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C41H44O22.ClH/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16;/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48);1H/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-;/m1./s1

InChIKey

VKIASUFWPSUXTH-RGZJCQCWSA-N

Smiles

c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc4c(cc(cc4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[o+]c3c6ccc(c(c6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O.[Cl-]