GSL
Summary
| Name: | (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA-D-GALACTOPYRANOSIDURONIC ACID |
| Synonyms: | (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OCTADECANE-3-OL |
| Formula: | C38 H73 N O9 |
| Formal charge: | 0 |
| Formula weight: | 687.988 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1OC(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC)C(O)C(O)C1O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCCCC[CH](O)[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1 |
| InChIKey | InChI | 1.03 | IRPOZWRRAFKYMQ-LMIAXWKISA-N |
