Glyceryl 1-linolenate
PubChem CID: 5367328
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| Compound Synonyms | 18465-99-1, Glyceryl linolenate, Linolenin, 1-mono-, 1-Monolinolenoyl-rac-glycerol, 1-Linolenoylglycerol, Glyceryl monolinolenate, 1-Monolinolenin, 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, .alpha.-Glyceryl linolenate, D653SPR2BC, GLYCERYL 1-LINOLENATE, CHEBI:75577, 2,3-Dihydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate, 9,12,15-Octadecatrienoic acid, 2,3-dihydroxypropyl ester, (Z,Z,Z)-, NSC607761, 9,12,15-Octadecatrienoic acid, 2,3-dihydroxypropyl ester, (9Z,12Z,15Z)-, monolinolenin, 3-O-(9Z,12Z,15Z-OCTADECATRIENOYL)GLYCEROL, 9,12,15-Octadecatrienoic acid, 2,3-dihydroxypropyl ester, 9,12,15-Octadecatrienoicacid, 2,3-dihydroxypropyl ester, (9Z,12Z,15Z)-, 75685-85-7, UNII-D653SPR2BC, linolenin, MG 18:3, 26545-75-5, EINECS 242-347-2, 1-monolinolenin sodium, Linolenic acid glyceride, alpha-Glyceryl linolenate, 1-alpha-linolenoylglycerol, Glyceryl linolenate [INCI], SGB6X4G86K, DL-1-alpha-linolenoylglycerol, rac-1-alpha-linolenoylglycerol, CHEMBL255922, MEGxp0_000238, SCHEMBL1580284, ACon1_000547, CHEBI:75610, DTXSID001018171, AKOS040735506, NSC-607761, NCGC00168974-01, 1-(9Z,12Z,15Z-octadecatrienoyl)-glycerol, NS00013704, rac-(9Z,12Z,15Z)-octadecatrienoylglycerol, Linolenic acid, monoester with 1,2,3-propanetriol, 2,3-Dihydroxypropyl (12Z,15Z)-9,12,15-octadecatrienoate #, (9Z,12Z,15Z)-2,3-dihydroxypropyl octadeca-9,12,15-trienoate, rac-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, 9,12,15-Octadecatrienoic acid, (Z,Z,Z)-, ester with 1,2,3-propanetriol, 9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-, ester with 1,2,3-propanetriol, 82785-49-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Monoacylglycerols |
| Deep Smiles | CC/C=CC/C=CC/C=CCCCCCCCC=O)OCCCO))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14555, P35354 |
| Iupac Name | 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGJRAQULURVTAJ-PDBXOOCHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.351 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.886 |
| Synonyms | α-glyceryllinolenate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CO, COC(C)=O |
| Compound Name | Glyceryl 1-linolenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.122893 |
| Inchi | InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9- |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1504695 - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all