Prodelphinidin B1
PubChem CID: 13831065
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| Compound Synonyms | Prodelphinidin B1, 78362-04-6 |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 44.0 |
| Description | Prodelphinidin b1 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''. Prodelphinidin b1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prodelphinidin b1 can be found in guava, which makes prodelphinidin b1 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C30H26O14 |
| Inchi Key | RTEDIEITOBJPNI-PAYFBUDTSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Epigallocatechin-(4beta->8)-gallocatechin, Epigallocatechin(4b->8)gallocatechin, Prodelphinidin B1 |
| Compound Name | Prodelphinidin B1 |
| Kingdom | Organic compounds |
| Exact Mass | 610.132 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 610.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all