Peonidin 3-(6''-acetyl-galactoside)
PubChem CID: 157009721
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| Compound Synonyms | DTXSID701341488, Peonidin 3-(6''-acetyl-galactoside), Peonidin 3-O-(6''-acetyl-galactoside) |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Description | Peonidin 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. Peonidin 3-(6''-acetyl-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-(6''-acetyl-galactoside) can be found in highbush blueberry and lowbush blueberry, which makes peonidin 3-(6''-acetyl-galactoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| 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-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C24H25O12+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBSKDCPWFSMEFD-ZKVZURMCSA-O |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Synonyms | Peonidin 3-O-(6''-acetyl-galactoside) |
| Compound Name | Peonidin 3-(6''-acetyl-galactoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.135 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 505.135 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 505.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9208912888888896 |
| Inchi | InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24?/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)O)OC)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients