ZKM
Summary
| Name: | N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide |
| Formula: | C40 H77 N O11 S |
| Formal charge: | 0 |
| Formula weight: | 780.104 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1 |
| InChIKey | InChI | 1.03 | CJGVDSGIQZDLDO-PHLJAKBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O |
