Corticrocin
PubChem CID: 12304001
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| Compound Synonyms | Corticrocin, VBK1TSG361, 505-53-3, UNII-VBK1TSG361, 2,4,6,8,10,12-Tetradecahexaenedioic acid, (all-E)-, (2E,4E,6E,8E,10E,12E)-2,4,6,8,10,12-Tetradecahexaenedioic acid, (2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid, 2,4,6,8,10,12-Tetradecahexaenedioic acid, (2E,4E,6E,8E,10E,12E)-, 2E,4E,6E,8E,10E,12E-tetradecahexaenedioic acid, CHEBI:174273, LMFA01031041, Q27896461 |
|---|---|
| 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 | Dicarboxylic acids, Unsaturated fatty acids |
| Deep Smiles | OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Inchi Key | PXPBPRNNNVMUEY-CZBFJCMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | corticrocin |
| Esol Class | Soluble |
| Functional Groups | O=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O |
| Compound Name | Corticrocin |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+ |
| Smiles | C(=C/C=C/C=C/C(=O)O)\C=C\C=C\C=C\C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 6.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729