Malvidin 3,5-diglucoside
PubChem CID: 5319251
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| Compound Synonyms | 16727-30-3, Malvin chloride, MALVIN, MALVIDIN 3,5-DIGLUCOSIDE, Malvin(chloride), Malvidin-3,5-O-diglucoside chloride, Malvidin 3,5-diglucoside (chloride), I9I120531L, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride, UNII-I9I120531L, EINECS 240-785-9, NSC 407312, Malvidin 3,5-di-O-beta-glucopyranoside chloride, MALVIDIN DIGLUCOSIDE, MALVIDIN 3,5-DI-O-GLUCOSIDE, NSC-407312, Malvinchlorid, Malvidin 3,5-Di-O-glucoside, Malvidin 3,5-Diglucoside, Malvidol 3,5-Diglucoside Chloride, Malvin Chloride, Malvoside, NSC 407312, MFCD03427303, SCHEMBL316878, DTXSID80895052, Malvidin 3,5-diglucoside chloride, 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride, HY-N7900, Malvin(chloride), >=90% (HPLC), AKOS030573526, FS-7432, MM44900, CS-0138764, NS00053308, Malvidin 3,5-di-O-, A-glucopyranoside chloride, Malvoside, Malvidin chloride 3,5-diglucoside, Malvin(chloride), (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 1-BENZOPYRYLIUM, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, CHLORIDE, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE, 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1-chromen-1-ylium chloride |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Description | Malvidin 3,5-diglucoside, also known as malvin, is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Malvidin 3,5-diglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3,5-diglucoside can be found in bilberry, carrot, common bean, and wild carrot, which makes malvidin 3,5-diglucoside a potential biomarker for the consumption of these food products. Malvin reacts in the presence of H2O2 to form malvone. The ortho-benzoyloxyphenylacetic acid esters reaction product is dependant of the pH: it is obtained under acidic conditions whereas under neutral conditions, the reaction product is the 3-O-acyl-glucosyl-5-O-glucosyl-7-hydroxy coumarin . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C29H35ClO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHKJIVJBQJXLBY-FTIBDFQESA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -1.927 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.21 |
| Synonyms | Malvidin chloride 3,5-diglucoside, Malvin chloride, Malvin(chloride), Malvidin 3,5-diglucoside, Malvin |
| Compound Name | Malvidin 3,5-diglucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.156 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.156 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 691.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.2010318936170234 |
| Inchi | InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28, /h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33), 1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-, /m1./s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senecio Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all