2-(E)-O-feruloyl-D-galactaric acid
PubChem CID: 14104340
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| Compound Synonyms | 2-(E)-O-feruloyl-D-galactaric acid, 2'-(E)-O-Feruloylgalactaric acid, O-Feruloylgalactaric acid, 2'-(E)-O-Feruloyl-D-galactaric acid, CHEBI:52785, 2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactaric acid, O-Feruloylgalactarate, 2-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)-D-galactaric acid, C16H18O11, C03156, Q27123597, (2S,3R,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)O[C@H][C@H][C@H][C@@H]C=O)O))O))O))O))C=O)O)))))))ccc6O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O11 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JZRAOXRUPYISEN-MOEPPVLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2'(e)-o-feruloylgalactaric acid, 2'-trans-o-feruloyl-galactaric-acid, galactaric acid,2'(e)-o-feruloyl |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | 2-(E)-O-feruloyl-D-galactaric acid |
| Exact Mass | 386.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 386.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279