Cyanidin 3-glucosyl-rutinoside
PubChem CID: 157009948
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| Compound Synonyms | Cyanidin 3-glucosyl-rutinoside |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | ONPXBHKDTXCGMG-HWKLKBEVSA-O |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | Cyanidin 3-glucosyl-rutinoside |
| Description | Cyanidin 3-rhamnosyl-glucosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-rhamnosyl-glucosyl-glucoside can be found in asparagus and olive, which makes cyanidin 3-rhamnosyl-glucosyl-glucoside a potential biomarker for the consumption of these food products. |
| Exact Mass | 757.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 757.219 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 757.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H41O20+ |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all