| CAS Number | 29761-24-8 |
| Catalog Number | AG00C326(AGN-PC-0R586T) |
| Chemical Name | Cyanidin-3-xyloside |
| IUPAC Name | (4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride |
| InChI | InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17+,18?,20?;/m1./s1 |
| InChI Key | ORTBMTXABUAMJS-CRTITRSXSA-N |
| MDL Number | MFCD31693742 |
| Molecular Formula | C20H19ClO10 |
| Molecular Weight | 454.8119 |
| SMILES | O(C1OC[C@@H](O)[C@H](O)[C@H]1O)C1=CC2C(=CC(=CC=2[O+]=C1C1C=CC(O)=C(O)C=1)O)O.[Cl-] |
| Synonyms | 29761-24-8,
DTXSID60747388,
FT-0665244,
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(D-xylopyranosyloxy)-1-benzopyrylium Chloride,
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl (2xi)-D-threo-pentopyranoside chloride,
Cyanidin 3-Xyloside,
|
| Complexity | 578 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 454.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 454.812g/mol |
| Monoisotopic Mass | 454.067g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 161A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number