Gal6S(b)-O-coumaroyl(3-OH)
PubChem CID: 162839196
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| Topological Polar Surface Area | 209.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C15H18O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAIBMNYWJJJOQO-JXCPKHIDSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.056 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.576 |
| Compound Name | Gal6S(b)-O-coumaroyl(3-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.052 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1535786285714293 |
| Inchi | InChI=1S/C15H18O12S/c16-8-3-1-7(5-9(8)17)2-4-11(18)27-15-14(21)13(20)12(19)10(26-15)6-25-28(22,23)24/h1-5,10,12-17,19-21H,6H2,(H,22,23,24)/b4-2+/t10-,12+,13+,14-,15+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients