Malvidin 3-(6''-acetyl-galactoside)
PubChem CID: 157009722
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| Compound Synonyms | DTXSID401341491, Malvidin 3-(6''-acetyl-galactoside), Malvidin 3-O-(6''-acetyl-galactoside) |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Description | Malvidin 3-(6''-acetyl-galactoside) 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. Malvidin 3-(6''-acetyl-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6''-acetyl-galactoside) can be found in highbush blueberry and lowbush blueberry, which makes malvidin 3-(6''-acetyl-galactoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C25H27O13+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGYWEDJQQFKGID-ZTKYFMRJSA-O |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Malvidin 3-O-(6''-acetyl-galactoside) |
| Compound Name | Malvidin 3-(6''-acetyl-galactoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.145 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 535.145 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 535.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0048425473684226 |
| Inchi | InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients