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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
Names and Synonyms:
Sphingosine
4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)-
4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro-
4-Octadecene-1,3-diol, 2-amino-, [R-[R*,S*-(E)]]-
(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol
Erythrosphingosine
D-erythro-Sphingosine
erythro-C18-Sphingosine
C18-Sphingosine
4-Sphingenine
Sphingenine
D-Sphingosine
erythro-4-Sphingenine
D-(+)-erythro-4-trans-Sphingenine
4-trans-Sphingenine
trans-4-Sphingenine
Sphingosine
D-erythro-C18-Sphingosine
(4E)-Sphingenine
(-)-D-erythro-Sphingosine
(2S,3R)-Sphingosine
(-)-Sphingosine
Identifiers:
SMILES:
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
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
Key Properties
Melting Point
67 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.50 g/mol | CAS Common Chemistry |
| 299.499 g/mol | RDKit | |
| 299.282429424 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 |
| Molar Refractivity | 91.28600000000006 | RDKit |
