Pelargonidin 3-O-caffeoylglucoside-5-O-malonylglucoside
CAS Registry Number®
168753-27-3
CAS Name
Pelargonidin 3-O-caffeoylglucoside-5-O-malonylglucosideMolecular Formula
C39H39O21Cite this Page
Pelargonidin 3-O-caffeoylglucoside-5-O-malonylglucoside. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=168753-27-3 (retrieved ) (CAS RN: 168753-27-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey
InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-O
SMILES
O(C=1C2=C([O+]=C(C(O[C@@H]3O[C@H](COC(/C=C/C4=CC(O)=C(O)C=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C5=CC=C(O)C=C5)C=C(O)C1)[C@@H]6O[C@H](COC(CC(O)=O)=O)[C@@H](O)[C@H](O)[C@H]6O
Canonical SMILES
O=C(O)CC(=O)OCC1OC(OC2=CC(O)=CC=3[O+]=C(C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)=CC23)C=6C=CC(O)=CC6)C(O)C(O)C1O
Other Names for this Substance
- 1-Benzopyrylium, 5-[[6-O-(2-carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-
- 1-Benzopyrylium, 5-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[6-O-[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-, (E)-
- 1-Benzopyrylium, 5-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-
- 5-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
- Pelargonidin 3-O-caffeoylglucoside-5-O-malonylglucoside
