| SpectraBase Compound ID | F5jZkDQoGvh |
|---|---|
| InChI | InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ |
| InChIKey | VYGQUTWHTHXGQB-FFHKNEKCSA-N |
| Mol Weight | 524.9 g/mol |
| Molecular Formula | C36H60O2 |
| Exact Mass | 524.459331 g/mol |
1H Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | FXfiUKn890i |
|---|---|
| Name | Retinyl palmitate |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 79-81-2 |
| ChEBI ID | 17616 |
| Comments | Saturated Retinyl palmitate - Sigma-Aldrich Solvent CDCl3, temperature 298 K |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C36 H60 O2 |
| IUPAC Name | [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate; palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester; hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester |
| InChI | InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ |
| InChIKey | VYGQUTWHTHXGQB-FFHKNEKCSA-N |
| KEGG Compound ID | C02588 |
| PubChem Compound ID | 5280531 |
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C; CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C |
| Source File Reference | bmse000501 |