Malvidin 3-caffeoyl-glucoside
PubChem CID: 157010027
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| Compound Synonyms | Malvidin 3-caffeoyl-glucoside |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | CTCAOGTXDRBMPF-UAWCLUNRSA-O |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | Malvidin 3-caffeoyl-glucoside |
| Description | Malvidin 3-caffeoyl-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-caffeoyl-glucoside can be found in common grape, which makes malvidin 3-caffeoyl-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 649.192 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 649.192 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 649.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C34H32O13/c1-4-18-10-19(11-25(43-3)16(18)2)33-27(14-21-23(37)12-20(35)13-26(21)45-33)46-34-32(42)31(41)30(40)28(47-34)15-44-29(39)8-6-17-5-7-22(36)24(38)9-17/h4-14,28,30-32,34,40-42H,1,15H2,2-3H3,(H3-,35,36,37,38,39)/p+1/t28-,30-,31+,32-,34-/m1/s1 |
| Smiles | CC1=C(C=C(C=C1OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)C=C |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C34H33O13+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all