2-O-Acetyl-trans-coutaric acid
PubChem CID: 10382471
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| Compound Synonyms | 2-O-Acetyl-trans-coutaric acid, 106928-35-2, 2-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid, CHEBI:140766, 2-O-Acetyl-3-trans-O-p-coumaroyltartaric acid |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of spinach. 2-O-Acetyl-trans-coutaric acid is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AILCSCQIQZTQJR-QPJJXVBHSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.482 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.23 |
| Synonyms | 2-O-Acetyl-3-trans-O-p-coumaroyltartaric acid, 2-O-Acetyl-trans-coutaric acid |
| Compound Name | 2-O-Acetyl-trans-coutaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 338.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1519615999999995 |
| Inchi | InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+ |
| Smiles | CC(=O)OC(C(C(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients