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Molecule
2-Arachidonoylglycerol
CAS: 53847-30-6 · C23H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53847-30-6
- Molecular Formula
- C23H38O4
- Molecular Mass
- 378.55 g/mol
Identifiers
CAS Registry Number
53847-30-6
SMILES
CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO
InChI Key
RCRCTBLIHCHWDZ-DOFZRALJSA-N
InChI
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
Names and Synonyms
- 2-Arachidonoylglycerol Synonym
- 5,8,11,14-Eicosatetraenoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, (5Z,8Z,11Z,14Z)- Synonym
- 5,8,11,14-Eicosatetraenoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, (all-Z)- Synonym
- 2-Arachidonylglycerol Synonym
- 2-Monoarachidonoylglycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.55 g/mol | CAS Common Chemistry |
| 378.55300000000017 g/mol | RDKit | |
| 378.553 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Arachidonoylglycerol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(CO)CO)CCCC=CCC=CCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- | CAS Common Chemistry |
| InChI Key | InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N | CAS Common Chemistry |
| Name | 2-Arachidonylglycerol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 5.028500000000006 | RDKit |
| 5.0285 | RDKit | |
| Molar Refractivity | 112.45560000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 378.27700969599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 378.55 g/mol. Edit any field — others recompute live.
