| SpectraBase Compound ID | IziKUZSUBXC |
|---|---|
| InChI | InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 |
| InChIKey | GRQROVWZGGDYSW-SWRVAOPOSA-N |
| Mol Weight | 406.6 g/mol |
| Molecular Formula | C25H42O4 |
| Exact Mass | 406.30831 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JT2gW4euhYN |
|---|---|
| Name | Methyl 3.alpha.,7.beta.-dihydroxy-5.alpha.-cholanate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H42O4 |
| InChI | InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 |
| InChIKey | GRQROVWZGGDYSW-SWRVAOPOSA-N |
| Molecular Weight | 406.607 g/mol |
| SMILES | O[C@]1(C[C@]2([C@@]([C@]3(CC[C@]4([C@]([C@@]3([C@](C2)(O)[H])[H])(CC[C@@]4([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H])(CC1)C)[H])[H] |
| SPLASH | splash10-05g0-0049000000-fa0671d784373e40b0e3 |
| Source of Spectrum | E1-34-1932-2a |
| Wiley ID | 1710258 |