(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan
PubChem CID: 4023574
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| Compound Synonyms | (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan, GERANIN A, 5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, 226715-59-9, CHEBI:169420, DTXSID901030245, epi-afzelechin-(4-8,2-O-7)afzelechin, Q15253773 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LQRHGTVFFPMWCG-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Afzelechin(2b->7,4b->8)afzelechin, ent-Epiafzelechin-(2alpha->7,4alpha->8)-afzelechin, PIa, Prunus inhibitor a |
| Heavy Atom Count | 40.0 |
| Compound Name | (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan |
| Description | Isolated from Prunus persica roots. Prunus inhibitor a is found in fruits and peach. |
| Exact Mass | 544.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2 |
| Smiles | C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H24O10 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all