1,3-dihydroxypentane-1,3,5-tricarboxylic Acid
PubChem CID: 10059997
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| Compound Synonyms | 1,3-dihydroxypentane-1,3,5-tricarboxylic Acid, 3563-60-8, DTXSID20434949, 2-C-(2-Carboxyethyl)-3-deoxypentaric acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dicarboxylic acids, Hydroxy fatty acids |
| Deep Smiles | OC=O)CCCC=O)O))CCC=O)O))O)))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxypentane-1,3,5-tricarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O8 |
| Inchi Key | CQBQTNMBPLCAHQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | phorbic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 1,3-dihydroxypentane-1,3,5-tricarboxylic Acid |
| Exact Mass | 236.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 236.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h4,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15) |
| Smiles | C(CC(CC(C(=O)O)O)(C(=O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9788172360818