Caffeic acid 3-sulfate
PubChem CID: 102261219
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| Compound Synonyms | caffeic acid 3-sulfate, Caffeic acid 3'-sulfate, caffeic acid 3-O-sulfate, caffeic acid 3-sulphate, caffeic acid 3'-O-sulfate, CHEBI:90242, (E)-3-(4-hydroxy-3-sulfooxyphenyl)prop-2-enoic acid, 151481-52-6, (2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid, (2E)-3-(4-hydroxy-3-(sulfooxy)phenyl)prop-2-enoic acid, SCHEMBL20774425, DTXSID501341682, (E)-3-(4-Hydroxy-3-(sulfooxy)phenyl)acrylic acid, Q27162420 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-3-sulfooxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C9H8O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWQNTRNACRFUCQ-DUXPYHPUSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.166 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.2 |
| Compound Name | Caffeic acid 3-sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 259.999 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.999 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 260.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.822259070588235 |
| Inchi | InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O)OS(=O)(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all