This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside

PubChem CID: 157009773

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside
Topological Polar Surface Area 445.0
Hydrogen Bond Donor Count 17.0
Inchi Key JSIMVXMJRFINRS-ZOPAOLMESA-O
Rotatable Bond Count 17.0
Synonyms Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside]-5-glucoside
Heavy Atom Count 76.0
Compound Name Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside
Description Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside can be found in cauliflower, which makes cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside a potential biomarker for the consumption of this food product.
Exact Mass 1081.3
Formal Charge 1.0
Monoisotopic Mass 1081.3
Isotope Atom Count 0.0
Molecular Complexity 1850.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1081.9
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name [(2R,3S,4S,5R,6R)-6-[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-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 1.0
Inchi InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48+/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Defined Bond Stereocenter Count 1.0
Molecular Formula C48H57O28+

  • 1. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
Back to Browse   Back to Home