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

PubChem CID: 157009816

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Compound Synonyms (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
Topological Polar Surface Area 555.0
Hydrogen Bond Donor Count 19.0
Inchi Key YNAGDGFNQJEKFF-HDRGTTCUSA-O
Rotatable Bond Count 20.0
Heavy Atom Count 92.0
Compound Name (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
Description (cyanidin 3-o-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-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-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 1303.28
Formal Charge 1.0
Monoisotopic Mass 1303.28
Isotope Atom Count 0.0
Molecular Complexity 2540.0
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1304.1
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name (2R,3S,4S,5R,6S)-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-5-[3-[[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,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)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 C57H59O35+

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