Procyanidin trimer EEC
PubChem CID: 58571364
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| Compound Synonyms | Procyanidin trimer EEC, SCHEMBL12037486, DTXSID001341556 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | MOJZMWJRUKIQGL-GUZXBWELSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 5.0 |
| Synonyms | EC-(4,8)-EC-(4,8)-C |
| Heavy Atom Count | 63.0 |
| Compound Name | Procyanidin trimer EEC |
| Description | Procyanidin trimer eec is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Procyanidin trimer eec is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Procyanidin trimer eec can be found in a number of food items such as strawberry, cucurbita (gourd), green bean, and rubus (blackberry, raspberry), which makes procyanidin trimer eec a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 866.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.206 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 866.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.392199342857146 |
| Inchi | InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37?,38?,39+,40+,41+,42+,43+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2C3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)C5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C45H38O18 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients