2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
PubChem CID: 69986100
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| Compound Synonyms | SCHEMBL7092820 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRBPGFIPERGSFI-YHWYKLTRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0934161818181813 |
| Inchi | InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)/t8-,9-,10+,11-,12?,14?/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(C(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients