Feruloyltartaric acid
PubChem CID: 69501207
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| Compound Synonyms | Feruloyltartaric acid, CHEBI:91032, trans-Fertarate, Feruloyltartarate, 2-hydroxy-3-(3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy)butanedioic acid, 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioic acid, SCHEMBL5597077, 2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)acryloyl]oxy}butanedioic acid, 1044-65-1 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C14H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIWXUSFCUBAMFH-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Feruloyltartaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.064 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 326.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7735368782608696 |
| Inchi | InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21) |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients