[7-carboxy-4-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
PubChem CID: 21579116
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | WOPWNOJYYBVZSF-VFTFQOQOSA-O |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | [7-carboxy-4-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-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-(6''-o-malonyl-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-(6''-o-malonyl-beta-glucopyranoside) is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) can be found in garden onion, which makes 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 603.099 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 603.099 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 603.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [7-carboxy-4-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-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/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,29-30,34-36H,7-8H2,(H,31,32)(H,37,38)/p+1/t17-,21-,22+,23-,27+/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)COC(=O)CC(=O)O)O)O)O)O)O |
| Xlogp | -1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H23O16+ |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all