03F
Summary
| Name: | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide |
| Synonyms: | N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine |
| Formula: | C42 H79 N O8 |
| Formal charge: | 0 |
| Formula weight: | 726.079 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide |
| OpenEye OEToolkits | 1.7.2 | (Z)-N-[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 |
| InChIKey | InChI | 1.03 | MVGFIPNJBNBHNC-HVFXMTMESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O |
