| SpectraBase Spectrum ID |
5A2kYi3JQxB |
| Name |
Lithocholic acid-3-Sulfate (LCA-3S) |
| ChEBI ID |
35421 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.254560176 u |
| Formula |
C24H40O6S |
| InChI |
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey |
AXDXVEYHEODSPN-HVATVPOCSA-N |
| Ion Polarity |
N |
| Literature Reference |
Koelmel, J. P.; Kroeger, N. M.; Ulmer, C. Z.; Bowden, J. A.; Patterson, R. E.; Cochran, J. A.; Beecher, C. W. W.; Garrett, T. J.; Yost, R. A. LipidMatch: An Automated Workflow for Rule-Based Lipid Identification Using Untargeted High-Resolution Tandem Mass Spectrometry Data. BMC Bioinformatics 2017, 18 (1). |
| Literature Reference DOI |
10.1186/s12859-017-1744-3 |
| Precursor Ion |
[M-H]- |
| SMILES |
OS(O[C@]1(C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]([C@@](CCC(O)=O)(C)[H])(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])[H])(=O)=O |
| Sample Comments |
LM ID: LMST05020015 |
| Synonyms |
3alpha-sulfooxy-5beta-cholan-24-oic acid
(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid
Lithocholic acid 3-sulfate
Sulfolithocholic acid |
