ZMQ
Summary
| Name: | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate |
| Formula: | C27 H51 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 594.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate |
| OpenEye OEToolkits | 1.7.6 | S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hexadec-9-enethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/b10-9-/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | IKLUIZJWBLJHAQ-HAAQQRBASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
