Mycorradicin
PubChem CID: 6444309
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| Compound Synonyms | Mycorradicin, 160162-46-9, (2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid, CHEBI:181403, DTXSID301166030, C20426, 4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioate, 4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioic acid, (2E,4E,6E,8E,10E)-4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | C/C=CC=CC=CC=CC=O)O))))/C))))))/C=C/C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Mycorradicin is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Mycorradicin is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Mycorradicin can be found in corn, which makes mycorradicin a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O4 |
| Inchi Key | UXBCAWHJMZPSBQ-HBPHNZTASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioic acid, mycorradicin |
| Esol Class | Soluble |
| Functional Groups | CC(/C=C/C(=O)O)=CC=CC=C(C)C=CC(=O)O |
| Compound Name | Mycorradicin |
| Kingdom | Organic compounds |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 5.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18384822 - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all