Cyanidin 3-O-(2'-xylosyl-6'-(6''-p-hydroxybenzoyl-glucosyl)-galactoside)
PubChem CID: 157009770
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| Compound Synonyms | Cyanidin 3-O-(2'-xylosyl-6'-(6''-p-hydroxybenzoyl-glucosyl)-galactoside) |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | WHBJXPQTZNEYPW-QQEQYYRMSA-O |
| Rotatable Bond Count | 13.0 |
| Synonyms | Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] |
| Heavy Atom Count | 61.0 |
| Compound Name | Cyanidin 3-O-(2'-xylosyl-6'-(6''-p-hydroxybenzoyl-glucosyl)-galactoside) |
| Description | Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) can be found in carrot and wild carrot, which makes cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) a potential biomarker for the consumption of these food products. |
| Exact Mass | 863.225 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 863.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 863.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OCC7[C@@H]([C@H]([C@@H](O7)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H43O22+ |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all