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Molecule
Sphingosine
CAS: 123-78-4 · C18H37NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-78-4
- Molecular Formula
- C18H37NO2
- Molecular Mass
- 299.50 g/mol
Identifiers
CAS Registry Number
123-78-4
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChI Key
WWUZIQQURGPMPG-KRWOKUGFSA-N
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Names and Synonyms
- Sphingosine Common Name
- 4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)- Synonym
- 4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro- Synonym
- 4-Octadecene-1,3-diol, 2-amino-, [R-[R*,S*-(E)]]- Synonym
- (2S,3R,4E)-2-Amino-4-octadecene-1,3-diol Synonym
- Erythrosphingosine Synonym
- D-erythro-Sphingosine Synonym
- erythro-C18-Sphingosine Synonym
- C18-Sphingosine Synonym
- 4-Sphingenine Synonym
- Sphingenine Synonym
- D-Sphingosine Synonym
- erythro-4-Sphingenine Synonym
- D-(+)-erythro-4-trans-Sphingenine Synonym
- 4-trans-Sphingenine Synonym
- trans-4-Sphingenine Synonym
- Sphingosine Synonym
- D-erythro-C18-Sphingosine Synonym
- (4E)-Sphingenine Synonym
- (-)-D-erythro-Sphingosine Synonym
- (2S,3R)-Sphingosine Synonym
- (-)-Sphingosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.50 g/mol | CAS Common Chemistry |
| 299.499 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sphingosine | CAS Common Chemistry |
| Canonical SMILES | OCC(N)C(O)C=CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | Sphingosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 3.924200000000002 | RDKit |
| 3.9242 | RDKit | |
| Molar Refractivity | 91.28600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 299.282429424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 299.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H37NO2.
