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Molecule
Sphingosine-1-Phosphate
CAS: 26993-30-6 · C18H38NO5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26993-30-6
- Molecular Formula
- C18H38NO5P
- Molecular Mass
- 379.48 g/mol
Identifiers
CAS Registry Number
26993-30-6
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChI Key
DUYSYHSSBDVJSM-KRWOKUGFSA-N
InChI
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
Names and Synonyms
- Sphingosine-1-Phosphate Common Name
- 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)- Synonym
- 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (E)-D-erythro- Synonym
- 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), [R-[R*,S*-(E)]]- Synonym
- Sphingosine 1-phosphate Synonym
- D-erythro-Sphingosine-1-phosphate Synonym
- C18-Sphingosine 1-phosphate Synonym
- Sphingosine-1-phosphate Synonym
- S1P Synonym
- Proteins, S1P Synonym
- S1P protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.48 g/mol | CAS Common Chemistry |
| 379.47800000000007 g/mol | RDKit | |
| 379.478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sphingosine-1-phosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUYSYHSSBDVJSM-KRWOKUGFSA-N | CAS Common Chemistry |
| Melting Point | >200 °C | CAS Common Chemistry |
| Name | Sphingosine-1-phosphate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.01000000000002 Ų | RDKit |
| 113.01 Ų | RDKit | |
| LogP | 4.0412000000000035 | RDKit |
| 4.0412 | RDKit | |
| Molar Refractivity | 102.19630000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 379.2487599459999 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
160
140
120
100
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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.
External Resources
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MW = 379.48 g/mol. Edit any field — others recompute live.
