Cyanidin 3-xylosyl(sinapoylglucosyl)galactoside
PubChem CID: 71587512
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| Compound Synonyms | Cyanidin 3-xylosyl(sinapoylglucosyl)galactoside, UNII-8BT80M6D9Y, 8BT80M6D9Y, 142630-71-5, DTXSID70162109, Cyanidin 3-xylosyl-(sinapoyl-glucosyl)-galactoside, Q27270151, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-((O-6-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-(.BETA.-D-XYLOPYRANOSYL-(1->2))-.BETA.-D-GALACTOPYRANOSYL)OXY)- |
|---|---|
| Topological Polar Surface Area | 364.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | LWQKGKRDBZVYNE-DBWHLQOESA-O |
| Rotatable Bond Count | 15.0 |
| Synonyms | 3,3',4',5,7-Pentahydroxyflavylium(1+), 3-O-[4-Hydroxy-3,5-dimethoxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)-[b-D-xylopyranosyl-(1->2)]-b-D-galactopyranoside], Carrot anthocyanin, Cyanidin 3-O-[4-Hydroxy-3,5-dimethoxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)-[b-D-xylopyranosyl-(1->2)]-b-D-galactopyranoside] |
| Heavy Atom Count | 67.0 |
| Compound Name | Cyanidin 3-xylosyl(sinapoylglucosyl)galactoside |
| Description | Isolated from carrot (Daucus carota). Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] is found in many foods, some of which are fennel, root vegetables, carrot, and wild carrot. |
| Exact Mass | 949.261 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 949.261 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 949.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| 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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=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)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H49O24+ |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all