CID 157009727
PubChem CID: 157009727
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| Compound Synonyms | Delphinidin 3-feruloylglucoside |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | RHRFAOKZIDUVQO-VEZAKBLNSA-O |
| Fcsp3 | 0.2258064516129032 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Delphinidin 3-O-feruloyl-glucoside |
| Heavy Atom Count | 46.0 |
| Compound Name | CID 157009727 |
| Description | Delphinidin 3-feruloylglucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Delphinidin 3-feruloylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-feruloylglucoside can be found in common bean, green bean, and yellow wax bean, which makes delphinidin 3-feruloylglucoside a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.151 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 641.151 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 641.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.3003726434782643 |
| Inchi | InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1 |
| Smiles | COC1=C(C=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)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C31H29O15+ |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients