SN-Glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate
PubChem CID: 76313033
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| Compound Synonyms | CHEMBL2288886, SN-GLYCEROL-1-EICOSA-9,12-DIENOATE-2-PALMITOLEATE-3-LINOLEATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxidized glycerophospholipids |
| Deep Smiles | OC=O)CCCCCCC/C=CCCCCCCOCCOCCCCC/C=CC/C=CCCCCCCCC=O)O)))))))))))))))))))))COCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-[3-[(6Z,9Z)-17-carboxyheptadeca-6,9-dienoxy]-2-[(Z)-15-carboxypentadec-7-enoxy]propoxy]nonadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 18.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H102O9 |
| Inchi Key | WCHVHIDODQSZQQ-VEWCSRGFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 55.0 |
| Synonyms | sn-glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, CC(=O)O, COC |
| Compound Name | SN-Glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate |
| Exact Mass | 918.752 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.752 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 919.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H102O9/c57-54(58)45-39-33-27-21-15-9-4-1-2-6-12-18-24-30-36-42-48-63-51-53(65-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-56(61)62)52-64-49-43-37-31-25-19-13-7-3-5-10-16-22-28-34-40-46-55(59)60/h3,5,8,13-14,19,53H,1-2,4,6-7,9-12,15-18,20-52H2,(H,57,58)(H,59,60)(H,61,62)/b5-3-,14-8-,19-13- |
| Smiles | C(CCCCCCCCCOCC(COCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)OCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerophospholipids |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:ISBN:9788172362089