| SpectraBase Spectrum ID |
J6VHb6sx1T8 |
| Name |
Chenodeoxycholic acid-3-Sulfate (CDCA-3S) |
| ChEBI ID |
89060 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
472.249474795 u |
| Formula |
C24H40O7S |
| HMDB ID |
HMDB0002586 |
| InChI |
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 |
| InChIKey |
WHMOBEGYTDWMIG-BSWAIDMHSA-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 |
OC(CC[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@]4(CC[C@@](OS(=O)(=O)O)(C[C@]4(C[C@]3(O)[H])[H])[H])C)(CC2)[H])[H])(CC1)[H])C)[H])(C)[H])=O |
| Sample Comments |
LM ID: LMST05020024 |
| Synonyms |
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid 3-sulfate
CDCA-3S |
