6,9,12,15-Docosatetraenoic acid, methyl ester
PubChem CID: 5362672
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| Compound Synonyms | 6,9,12,15-Docosatetraenoic acid, methyl ester, ABTUXHHGWUMMDY-ZMDWBYSWSA-N, Methyl (6E,9E,12E,15E)-6,9,12,15-docosatetraenoate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Eicosanoids |
| Deep Smiles | CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC=O)OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (6E,9E,12E,15E)-docosa-6,9,12,15-tetraenoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABTUXHHGWUMMDY-ZMDWBYSWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6086956521739131 |
| Logs | -5.029 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.036 |
| Synonyms | 6,9,12,15-docosatetraenoic acid methyl ester, 6,9,12,15-docosatetraenoic acid,methyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 6,9,12,15-Docosatetraenoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.660941000000001 |
| Inchi | InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3/b9-8+,12-11+,15-14+,18-17+ |
| Smiles | CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Eicosanoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 4. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800