| SpectraBase Compound ID | DSrLnYsWPU9 |
|---|---|
| InChI | InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17+,18-,19+,20+,23+,24-/m1/s1 |
| InChIKey | CVNYHSDFZXHMMJ-LMIYBRNVSA-N |
| Mol Weight | 390.6 g/mol |
| Molecular Formula | C24H38O4 |
| Exact Mass | 390.27701 g/mol |
Attenuated Total Reflectance Infrared (ATR-IR) Spectrum
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| SpectraBase Spectrum ID | 4eVafH7Xcfh |
|---|---|
| Name | 12-keto Lithocholic Acid |
| Source of Sample | Cayman Chemical Company |
| Catalog Number | 29547 |
| Lot Number | 0584382-21 |
| Accessory | DurasamplIR II |
| CAS Registry Number | 5130-29-0 |
| Copyright | Copyright © 2019-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.277009700 u |
| Formula | C24H38O4 |
| InChI | InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17+,18-,19+,20+,23+,24-/m1/s1 |
| InChIKey | CVNYHSDFZXHMMJ-LMIYBRNVSA-N |
| Instrument Name | Bio-Rad FTS |
| Molecular Weight | 390.564 g/mol |
| Purity | ≥98% |
| Resolution | 4 |
| SMILES | C1C[C@@](O)(CC2CC[C@]3([C@@]4(CC[C@]([C@@](CCC(=O)O)(C)[H])([C@@]4(C)C(C[C@@]3([C@@]12C)[H])=O)[H])[H])[H])[H] |
| Scan Speed (number) | 5 |
| Source of Spectrum | Forensic Spectral Research |
| Synonyms | (3α,5β)-3-hydroxy-12-oxo-cholan-24-oic acid 12-keto LCA 12-keto Lithocholate 12-KLCA 12-oxo LCA 12-oxo Lithocholate 12-oxo Lithocholic Acid |
| Technique | ATR-Neat |