| SpectraBase Compound ID | Iv9FSj8yHBO |
|---|---|
| InChI | InChI=1S/C36H72O5Si4/c1-25(16-19-33(37)41-45(13,14)15)28-17-18-29-34-30(24-32(36(28,29)3)40-44(10,11)12)35(2)21-20-27(38-42(4,5)6)22-26(35)23-31(34)39-43(7,8)9/h25-32,34H,16-24H2,1-15H3 |
| InChIKey | FUBDSUQXLCQNJD-UHFFFAOYSA-N |
| Mol Weight | 697.3 g/mol |
| Molecular Formula | C36H72O5Si4 |
| Exact Mass | 696.445682 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1itN5Mg4LMU |
|---|---|
| Name | Cholic acid, 4TMS |
| Comments | Derivatization type: 4 TMS (mass: 696.446); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000114; Note: The molecular formula of the structure shown is C24H40O5 - which differs from the formula reported for the mass spectrum (C36H72O5Si4) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H72O5Si4 |
| InChI | InChI=1S/C36H72O5Si4/c1-25(16-19-33(37)41-45(13,14)15)28-17-18-29-34-30(24-32(36(28,29)3)40-44(10,11)12)35(2)21-20-27(38-42(4,5)6)22-26(35)23-31(34)39-43(7,8)9/h25-32,34H,16-24H2,1-15H3 |
| InChIKey | FUBDSUQXLCQNJD-UHFFFAOYSA-N |
| Molecular Weight | 697.307 g/mol |
| SMILES | CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(C12C)O[Si](C)(C)C)C1(C)CCC(CC1CC3O[Si](C)(C)C)O[Si](C)(C)C |
| SPLASH | splash10-0kbe-1920000000-06149fdb753fb8bc1955 |
| Source of Spectrum | FM-2019-114-0 |
| Synonyms | Cholate, 4TMS ursocholic acid, 4TMS AIDS160914, 4TMS AIDS-160914, 4TMS 3,7,12-Trihydroxycholan-24-oic acid, 4TMS 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 4TMS Trimethylsilyl 4-(10,13-dimethyl-3,7,12-tris((trimethylsilyl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate |
| Wiley ID | 1817808 |