Ellagic acid di-hexoside
PubChem CID: 5318135
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| Compound Synonyms | Ellagic acid di-hexoside, CHEBI:167699, DTXSID701105440, 2455-85-8, [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-3,7,8-trihydroxy-, 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C26H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHIYBTOOLROABN-YMLQNWNPSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.427 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.225 |
| Compound Name | Ellagic acid di-hexoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2192421090909105 |
| Inchi | InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2/t9-,10-,14-,15-,17+,18+,19-,20-,25-,26-/m1/s1 |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients