3LY
Summary
| Name: | [(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate |
| Formula: | C39 H80 N2 O6 P |
| Formal charge: | 1 |
| Formula weight: | 704.036 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7R)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphatetracosan-1-aminium |
| OpenEye OEToolkits | 2.0.7 | 2-[[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30-/t37-,38+/m1/s1 |
| InChIKey | InChI | 1.03 | RWKUXQNLWDTSLO-OPXWDTKOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C/CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C\CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O |
