[7-carboxy-3-(3,4-dihydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
PubChem CID: 101243270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | XHZPVEUPKOBOOZ-KXJGTOPRSA-O |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | [7-carboxy-3-(3,4-dihydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| Description | 5-carboxypyranocyanidin 3-o-beta-glucopyranoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. 5-carboxypyranocyanidin 3-o-beta-glucopyranoside is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranocyanidin 3-o-beta-glucopyranoside can be found in garden onion, which makes 5-carboxypyranocyanidin 3-o-beta-glucopyranoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 517.098 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 517.098 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 517.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [7-carboxy-3-(3,4-dihydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,27-31H,7H2,(H,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Xlogp | -1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H21O13+ |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all