1T9
Summary
| Name: | (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate |
| Formula: | C26 H52 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 505.668 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(E,2S,3R)-2-(octanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | VSSNYUXSRXINIP-WRBRXSDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCC)O |
