| SpectraBase Spectrum ID |
59SieDiroNh |
| Name |
Taurochenodeoxycholic acid (TCDCA)-H |
| ChEBI ID |
16525 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
499.296759341 u |
| Formula |
C26H45NO6S |
| HMDB ID |
HMDB0000951 |
| InChI |
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 |
| InChIKey |
BHTRKEVKTKCXOH-BJLOMENOSA-N |
| Ion Polarity |
N |
| KEGG Compound ID |
C05465 |
| 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 |
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(NCCS(O)(=O)=O)=O)(C)[H])[H])[H])C)[H])(CC1)C)[H])[H] |
| Sample Comments |
LM ID: LMST05040005 |
| Synonyms |
N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
Taurochenodeoxycholate
2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
TCDCA |
