Cyanidin 3-caffeoylsophoroside 5-glucoside

CAS Registry Number®

185044-12-6
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CAS Name

Cyanidin 3-caffeoylsophoroside 5-glucoside

Molecular Formula

C42H47O24

Cite this Page

Cyanidin 3-caffeoylsophoroside 5-glucoside.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=36618-57-2 (retrieved 2024-09-21) (CAS RN: 185044-12-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1

InChIKey

InChIKey=OUIUOTNTXCBQGM-GXKMNUNHSA-O

SMILES

O(C=1C(=[O+]C2=C(C1)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C4=CC(O)=C(O)C=C4)[C@H]5[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7=CC(O)=C(O)C=C7)=O)O5

Canonical SMILES

O=C(OCC1OC(OC2=CC=3C(OC4OC(CO)C(O)C(O)C4O)=CC(O)=CC3[O+]=C2C=5C=CC(O)=C(O)C5)C(OC6OC(CO)C(O)C(O)C6O)C(O)C1O)C=CC7=CC=C(O)C(O)=C7

Other Names for this Substance

  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2-O-β-D-glucopyranosyl-β-D-glucopyranosyl]oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-2-O-β-D-glucopyranosyl-β-D-glucopyranosyl]oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-
  • 2-(3,4-Dihydroxyphenyl)-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2-O-β-D-glucopyranosyl-β-D-glucopyranosyl]oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium
  • Cyanidin 3-[6-(E)-caffeoylsophoroside] 5-glucoside
  • Cyanidin 3-caffeoylsophoroside 5-glucoside

Deleted or Replaced CAS Registry Numbers

36618-57-2, 81360-21-6, 164864-59-9