| SpectraBase Spectrum ID |
DCQjSq3RX7U |
| Name |
Squalene |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
111-02-4 |
| ChEBI ID |
15440 |
| Comments |
Saturated squalene - 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 |
C30 H50 |
| IUPAC Name |
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene |
| InChI |
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ |
| InChIKey |
YYGNTYWPHWGJRM-AAJYLUCBSA-N |
| KEGG Compound ID |
C00751 |
| KEGG Pathways |
PATH: ko00100 Biosynthesis of steroids
PATH: ko00900 Terpenoid biosynthesis |
| PubChem Compound ID |
5280370 |
| SMILES |
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C; CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C |
| Source File Reference |
bmse000484 |
