(1R,2R,19R,20S,29S,31S,37S)-6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone
PubChem CID: 163073592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | BEAQEKRAXFQCBO-AHMBPAJWSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose |
| Heavy Atom Count | 56.0 |
| Compound Name | (1R,2R,19R,20S,29S,31S,37S)-6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone |
| Description | Major tannin constituent isolated from the leaves of Punica granatum (pomegranate). Granatin A is found in fruits and pomegranate. |
| Exact Mass | 784.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.076 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 784.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,19R,20S,29S,31S,37S)-6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2/t13-,18-,25+,26-,28+,29-,34-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)[C@@]7(C([C@H]6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C34H24O22 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all