(2R)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]acetic acid
PubChem CID: 163000743
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H12O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGQABIPBZKETPQ-SGIHWFKDSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -0.934 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.468 |
| Compound Name | (2R)-2-hydroxy-2-[(2R,3S,4R)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.038 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 344.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.432364 |
| Inchi | InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10-7(17)9(23-13(10)22)8(18)11(19)20/h1-2,7-10,14-18H,(H,19,20)/t7-,8+,9+,10+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]([C@@H](OC2=O)[C@H](C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients