SPL
Summary
| Name: | OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENYL)-AMIDE |
| Synonyms: | CERAMIDE |
| Formula: | C26 H51 N O3 |
| Formal charge: | 0 |
| Formula weight: | 425.688 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octanamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCC=C[C@H](C(CO)NC(=O)CCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/t24?,25-/m1/s1 |
| InChIKey | InChI | 1.03 | APDLCSPGWPLYEQ-WUBHUQEYSA-N |
