A1A43
Summary
| Name: | 2-aminoethyl (2S,3R,4E)-2-dodecanamido-3-hydroxyheptadec-4-en-1-yl hydrogen (S)-phosphate |
| Formula: | C31 H63 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 590.815 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-aminoethyl (2S,3R,4E)-2-dodecanamido-3-hydroxyheptadec-4-en-1-yl hydrogen (S)-phosphate |
| OpenEye OEToolkits | 2.0.7 | 2-azanylethyl [(~{E},2~{S},3~{R})-2-(dodecanoylamino)-3-oxidanyl-heptadec-4-enyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NCCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCC)C(O)\C=C\CCCCCCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b24-22+/t29-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | ZIEWVPJUBVRCAL-DQBIDPIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCCN)NC(=O)CCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCCN)NC(=O)CCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O |
