S1P
Summary
| Name: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| Synonyms: | sphingosine 1-phosphate |
| Formula: | C18 H38 N O5 P |
| Formal charge: | 0 |
| Formula weight: | 379.472 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.6.1 | [(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | DUYSYHSSBDVJSM-KRWOKUGFSA-N |
