| SpectraBase Spectrum ID |
BUDx0Qmv9t5 |
| Name |
Taurodeoxycholic acid (TDCA)-H |
| ChEBI ID |
9410 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
499.296759341 u |
| Formula |
C26H45NO6S |
| HMDB ID |
HMDB0000896 |
| InChI |
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 |
| InChIKey |
AWDRATDZQPNJFN-VAYUFCLWSA-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 |
N(C(CC[C@@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@]4(CC[C@](C[C@]4(CC3)[H])(O)[H])C)(C[C@@]2(O)[H])[H])[H])(CC1)[H])C)[H])([H])C)=O)CCS(=O)(O)=O |
| Sample Comments |
LM ID: LMST05040013 |
| Synonyms |
N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
Taurodeoxycholate |
