Cyanidin 3-xylosyl-rutinoside
PubChem CID: 157009998
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| Compound Synonyms | Cyanidin 3-xylosyl-rutinoside |
|---|---|
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | PXIVKEXGRLABLR-VKXNBMMTSA-O |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Compound Name | Cyanidin 3-xylosyl-rutinoside |
| Description | Cyanidin 3-xylosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-xylosyl-rutinoside can be found in redcurrant, which makes cyanidin 3-xylosyl-rutinoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 727.209 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 727.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 727.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/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)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H39O19+ |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all