Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside
PubChem CID: 157010001
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| Compound Synonyms | Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | WBNFGIPSBMHEGF-OLWQACOESA-O |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 63.0 |
| Compound Name | Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside |
| Description | Cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside can be found in black elderberry, which makes cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 889.24 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 889.24 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 889.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C41H44O22/c42-13-26-30(49)33(52)36(55)39(60-26)58-24-11-19(45)10-23-20(24)12-25(37(57-23)17-4-7-21(46)22(47)9-17)59-41-38(63-40-35(54)31(50)27(14-43)61-40)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(44)6-2-16/h1-12,26-28,30-36,38-43,49-55H,13-15H2,(H3-,44,45,46,47,48)/p+1/t26-,27-,28-,30-,31+,32-,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](O7)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C41H45O22+ |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all