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Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside

PubChem CID: 157009943

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Compound Synonyms Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside
Topological Polar Surface Area 386.0
Hydrogen Bond Donor Count 15.0
Inchi Key YZJPIJNLTTVHHD-GXKMNUNHSA-O
Rotatable Bond Count 14.0
Heavy Atom Count 66.0
Compound Name Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside
Description Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside can be found in sweet potato, which makes cyanidin 3-(caffeoyl-sophoroside) 5-glucoside a potential biomarker for the consumption of this food product.
Exact Mass 935.246
Formal Charge 1.0
Monoisotopic Mass 935.246
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 935.8
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 1.0
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(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)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
Smiles C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)O)O)O)O)O
Defined Bond Stereocenter Count 1.0
Molecular Formula C42H47O24+

  • 1. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all
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