5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
PubChem CID: 101405538
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C17H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPMGCDBPHYSKLY-UXJHBWSYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.595 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.338 |
| Compound Name | 5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 418.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1387796482758632 |
| Inchi | InChI=1S/C17H22O12/c18-5-17(25)6-27-16(13(17)22)29-12-11(21)10(20)4-26-15(12)28-7-1-2-9(19)8(3-7)14(23)24/h1-3,10-13,15-16,18-22,25H,4-6H2,(H,23,24)/t10-,11+,12-,13+,15+,16+,17-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2)O)C(=O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients