Caffeoyltartronic acid
PubChem CID: 129660911
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| Compound Synonyms | caffeoyltartronic 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 |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)CC=O)/C=C/cccccc6)O))O))))))))C=O)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxypropanedioic acid |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O8 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YVUYIEJFBANVBK-DUXPYHPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | caffeoyltartronic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(C)=O, cO |
| Compound Name | Caffeoyltartronic acid |
| Exact Mass | 282.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 282.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)12(20,10(16)17)11(18)19/h1-5,13-14,20H,(H,16,17)(H,18,19)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C(C(=O)O)(C(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
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FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:ISBN:9788172362461