(2R,3S,4R,5S)-3,4,5-trihydroxy-6-methoxy-6-oxo-2-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid
PubChem CID: 44634411
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| Compound Synonyms | SCHEMBL11987181 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,5S)-3,4,5-trihydroxy-6-methoxy-6-oxo-2-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C14H16O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVUGMMKTRWZGRA-VPOLOUISSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.035 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.071 |
| Compound Name | (2R,3S,4R,5S)-3,4,5-trihydroxy-6-methoxy-6-oxo-2-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 376.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7164936307692309 |
| Inchi | InChI=1S/C14H16O12/c1-25-14(24)10(20)8(18)9(19)11(12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22)/t8-,9+,10+,11-/m1/s1 |
| Smiles | COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients