B7N
Summary
| Name: | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate |
| Formula: | C45 H85 O13 P |
| Formal charge: | 0 |
| Formula weight: | 865.122 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 |
| InChIKey | InChI | 1.03 | YOBFISPJJWPPTK-BAAZTTAESA-N |
