3-O-p-Coumaroylquinic acid
PubChem CID: 14158103
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| Compound Synonyms | 3-O-p-Coumaroylquinic acid |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMRSEYFENKXDIS-LUTKEZBSSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.608 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.794 |
| Compound Name | 3-O-p-Coumaroylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7484343999999998 |
| Inchi | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients