2-(4-Hydroxybenzyl)-malate
PubChem CID: 91820194
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-(4-hydroxybenzyl)-malate, 2-(4-hydroxybenzyl)-malic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-]C=O)[C@]Ccccccc6))O))))))CC=O)[O-])))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenylpropanoic acids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O6-2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XLGKDRSWPCQYAB-NSHDSACASA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(4-hydroxy-benzyl)-malic-acid, malic acid, 2(4-hydroxybenzyl) |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], CO, cO |
| Compound Name | 2-(4-Hydroxybenzyl)-malate |
| Exact Mass | 238.048 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 238.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 238.19 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1 |
| Smiles | C1=CC(=CC=C1C[C@](CC(=O)[O-])(C(=O)[O-])O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279