Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside
PubChem CID: 157010002
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| Compound Synonyms | Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | MKFRVEBQJPDQQX-LEHVFQNWSA-O |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside |
| Description | Cyanidin 3-o-(6-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(6-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside can be found in black elderberry, which makes cyanidin 3-o-(6-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 727.187 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 727.187 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 727.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| 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)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C35H35O17+ |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all