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(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate

PubChem CID: 157009815

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Compound Synonyms (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
Topological Polar Surface Area 581.0
Hydrogen Bond Donor Count 19.0
Inchi Key YERRMQLRUTYSSR-VHDGMHTISA-O
Rotatable Bond Count 22.0
Heavy Atom Count 95.0
Compound Name (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
Description (cyanidin 3-o-(3-o-acetyl-beta-glucoside) (kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). (cyanidin 3-o-(3-o-acetyl-beta-glucoside) (kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate can be found in chives, which makes (cyanidin 3-o-(3-o-acetyl-beta-glucoside) (kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate a potential biomarker for the consumption of this food product.
Exact Mass 1347.27
Formal Charge 1.0
Monoisotopic Mass 1347.27
Isotope Atom Count 0.0
Molecular Complexity 2660.0
Hydrogen Bond Acceptor Count 36.0
Molecular Weight 1348.1
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name (2R,3S,4S,5R,6S)-5-[3-[[(2S,3R,4S,5R,6S)-4-carboxyoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,30-32,36-38,40-45,48,50-52,54-57,59-60,69-71,73-78H,13-16H2,(H7-,61,62,63,64,65,66,72,79,80,81,82)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44+,45+,48-,50+,51+,52+,54-,55+,56+,57-/m0/s1
Smiles C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)OC(=O)CC(=O)OC[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC6=CC7=C(C=C(C=C7[O+]=C6C8=CC(=C(C=C8)O)O)O)O)O)OC(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O
Defined Bond Stereocenter Count 0.0
Molecular Formula C58H59O37+

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