trans-5-O-caffeoyl-D-quinate
PubChem CID: 25244622
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trans-5-O-caffeoyl-D-quinate, CHEBI:57754, 5-O-[(E)-caffeoyl]-D-quinate, trans-5-O-caffeoyl-D-quinate anion, Q27124919, (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate, (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate, 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H17O9- |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWVRJTMFETXNAD-NXLLHMKUSA-M |
| Fcsp3 | 0.375 |
| Logs | -1.168 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.09 |
| Compound Name | trans-5-O-caffeoyl-D-quinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.087 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 353.087 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 353.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6134786 |
| Inchi | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/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)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients