| SpectraBase Spectrum ID |
1t54JL6XY0 |
| Name |
Desoxycholic acid ME |
| Classification |
Chemical |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
406.308309828 u |
| Formula |
C25H42O4 |
| InChI |
InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 |
| InChIKey |
ZHUOOEGSSFNTNP-JMKDMENQSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
406.607 g/mol |
| Nominal Mass |
406 u |
| Quality |
927 |
| Retention Index |
3216 |
| SMILES |
O[C@@]1([C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@@](CC4)(O)[H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@](CCC(OC)=O)(C)[H])[H])[H])C)[H] |
| SPLASH |
splash10-0a4i-4940000000-13abc89520c3d354e7a2 |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl 4-((1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadeca\rhydro-1H-cyclopenta[a]phenanthren-1-yl)pentanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000861 |
