1Q0
Summary
| Name: | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate |
| Formula: | C36 H70 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 643.918 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(2S)-2-(octadec-9-enoylamino)-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/C=C/CCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17?,31-29-/t34-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | HOOJDMQIUTXSPU-GINUSHNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC/C=C/CCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCC=CC([C@H](COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O |
