1-Stearoyl-sn-glycerol
PubChem CID: 15560610
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| Compound Synonyms | 1-Stearoyl-sn-glycerol, 22610-61-3, 1-O-Octadecanoyl-2n-glycerol, 1-stearoyl-glycerol, (2S)-2,3-dihydroxypropyl octadecanoate, [(2S)-2,3-dihydroxypropyl] octadecanoate, (S)-2,3-Dihydroxypropyl stearate, (S)-1-monostearin, CTK0J6251, MG 18:0, 3XQ, Octadecanoic Acid (2S)-2,3-Dihydroxypropyl Ester, L-(+)-1-Monostearin, 1-O-Octadecanoyl-2n-glycerol, , starbld0013003, 1-octadecanoyl-sn-glycerol, 1-O-Octadecanoyl-sn-glycerol, SCHEMBL4386555, sn-1-octadecanoyl-monoglyceride, CHEBI:75550, (S)-(+)-1-O-stearoylglycerol, DTXSID201309576, AKOS030254772, PD132441, MAG(18:0/0:0), DB-250485, MG(18:0/0:0), MG(18:0/0:0/0:0), MG (18:0/0:0/0:0), Q27145388 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCC=O)OC[C@H]CO))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Glycerolipids |
| Description | MG(18:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(18:0/0:0/0:0) is made up of one octadecanoyl(R1). |
| Classyfire Subclass | Monoradylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Enzyme Uniprot Id | Q99685, Q3SYC2, Q96PD6, Q86VF5, Q9NPH0, Q6UWR7 |
| Uniprot Id | Q99685, Q05469, Q3SYC2, Q96PD6, Q86VF5, Q9NPH0, Q53H12, Q6UWR7 |
| Iupac Name | [(2S)-2,3-dihydroxypropyl] octadecanoate |
| Prediction Hob | 0.0 |
| Class | Glycerolipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoradylglycerols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBICKXHEKHSIBG-FQEVSTJZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.85 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | 3.994 |
| Synonyms | (2S)-2,3-Dihydroxypropyl octadecanoate, (2S)-2,3-Dihydroxypropyl octadecanoic acid, (S)-(+)-1-O-Stearoylglycerol, (S)-1-Monostearin, 1-octadecanoyl-rac-glycerol, 1-Octadecanoyl-sn-glycerol, 1-stearoyl-glycerol, a-Monoacylglycerol, alpha-Monoacylglycerol, MAG(18:0), MAG(18:0/0:0), MG (18:0/0:0/0:0), MG(18:0), MG(18:0/0:0), sn-1-Octadecanoyl-monoglyceride, 1-Monoacylglyceride, 1-Monoacylglycerol, 1-Octadecanoyl-rac-glycerol, 1-Stearoyl-glycerol, Glycerol 1-octadecanoate, 1-Octadecanoylglycerol, Glyceryl monostearate, Glycerol 1-octadecanoic acid, Glyceryl monostearic acid, (1)-2,3-Dihydroxypropyl stearate, 1,2,3-Propanetriol 1-octadecanoyl ester, 1,2,3-Propanetriol monooctadecanoate, 1,2,3-Propanetriol, homopolymer, isooctadecanoate, 1-Glyceryl stearate, 1-mono-Stearin, 1-Monooctadecanoyl-rac-glycerol, 1-Monostearin, 1-Monostearoylglycerol, 1-O-Octadecanoylglycerol, 1-O-Stearoylglycerol, 1-Stearoyl-rac-glycerol, 2,3-Dihydroxypropyl stearate, 3-Stearoyloxy-1,2-propanediol, a-Monostearin, alpha-Monostearin, Cefatin, Dermagine, FEMA 2527, Glycerin 1-monostearate, Glycerin 1-stearate, Glycerol 1-monostearate, Glycerol 1-stearate, Glycerol alpha -monostearate, Glycerol alpha -sterate, Glycerol alpha-monostearate, Glyceryl 1-monostearate, Glyceryl-1-monostearate, Octadecanoic acid 2,3-dihydroxypropyl ester, Octadecanoic acid, 2,3-dihydroxypropyl ester, Octadecanoic acid, ester with 1,2,3-propanetriol, Stearic acid 1-monoglyceride, Stearic acid alpha -monoglyceride, Stearic acid alpha-monoglyceride, 1-Stearoylglycerol, (±)-2,3-Dihydroxypropyl octadecanoate, 1-Monooctadecanoylglycerol, 1-O-Octadecanoyl-sn-glycerol, 1-monostearoyl-rac-glycerol, 2,3-Dihydroxypropyl octadecanoate, Glycerol α-monostearate, Glyceryl 1-octadecanoate, Stearic acid α-monoglyceride, α-Monostearin, 1-GMS, Octadecanoic acid-2,3-dihydroxypropyl ester, Glycerol monostearate, GMS, 1-o-octadecanoyl glycerol, 1-o-octadecanoylglycerol, glycerol 1-stearate |
| Substituent Name | 1-acyl-sn-glycerol, Fatty acid ester, Fatty acyl, Saccharide, Secondary alcohol, Carboxylic acid ester, 1,2-diol, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 1-Stearoyl-sn-glycerol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.411390600000001 |
| Inchi | InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3/t20-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-monoacylglycerols |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Ibervillea Sonorae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18437503