97N
(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
| Created: | 2015-08-21 |
| Last modified: | 2016-08-17 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 59 |
| Chiral Atom Count | 1 |
| Bond Count | 58 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
|---|---|
| Name | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate |
| Systematic Name (OpenEye OEToolkits) | [(2S)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-9-enoate |
| Formula | C19 H36 O4 |
| Molecular Weight | 328.487 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO |
| SMILES | CACTVS | 3.385 | CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCC=CCCCCCCCC(=O)OCC(CO)O |
| Canonical SMILES | CACTVS | 3.385 | CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O |
| InChI | InChI | 1.03 | InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | KVYUBFKSKZWZSV-ZEVQVBBLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 53480976 |
