GP7
Summary
Name: | (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate |
Synonyms: | 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine |
Formula: | C36 H68 N O8 P |
Formal charge: | 0 |
Formula weight: | 673.901 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 11.02 | (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphatetracosan-18-yl (9E,12E)-hexadeca-9,12-dienoate |
OpenEye OEToolkits | 1.6.1 | [(2R)-1-[2-azanylethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxy-propan-2-yl] (12E)-hexadeca-9,12-dienoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 11.02 | O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC |
SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC |
SMILES | CACTVS | 3.352 | CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CC/C=C/CCC |
SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC |
InChI | InChI | 1.03 | InChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,37H2,1-2H3,(H,40,41)/b9-7+,15-13+/t34-/m1/s1 |
InChIKey | InChI | 1.03 | NMIBJXZODRRZEA-NTSPIXPOSA-N |