| SpectraBase Compound ID | Auf2QPXCPGR |
|---|---|
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | NYOXRYYXRWJDKP-GYKMGIIDSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C27H44O |
| Exact Mass | 384.339216 g/mol |
1H Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | 2z3h0VBbR4q |
|---|---|
| Name | δ4-cholesten-3-one |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 80868-58-2; 601-57-0 |
| ChEBI ID | 16175 |
| Comments | (+)-4-cholesten-3-one Solute; Solvent CDCl3; pH 7.4, temperature 298 K |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C27 H44 O |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | NYOXRYYXRWJDKP-GYKMGIIDSA-N |
| KEGG Compound ID | C00599 |
| KEGG Pathways | PATH: ko00120 Bile acid biosynthesis |
| PubChem Compound ID | 91477 |
| SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| Source File Reference | bmse000519 |