3,3'-Di-O-galloylprodelphinidin B5
PubChem CID: 13270037
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| Compound Synonyms | 3,3'-Di-O-galloylprodelphinidin B5, 3-O-Galloylepigallocatechin-(4beta->6)-epigallocatechin-3-O-gallate |
|---|---|
| Topological Polar Surface Area | 395.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | LXQFRGHXODSYNA-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-O-Galloylepigallocatechin-(4beta->6)-epigallocatechin-3-O-gallate, 3,3'-Di-O-galloylprodelphinidin B5, 3,3'-Digalloylprodelphinidin B5, Prodelphinidin B5 3,3'-digallate |
| Heavy Atom Count | 66.0 |
| Compound Name | 3,3'-Di-O-galloylprodelphinidin B5 |
| Description | Isolated from bark of Myrica rubra (Chinese bayberry). Prodelphinidin B5 3,3'-digallate is found in tea and fruits. |
| Exact Mass | 914.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.154 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 914.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2 |
| Smiles | C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C44H34O22 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all