| SpectraBase Spectrum ID |
A27dIQmJApI |
| Name |
Nordeoxycholic acid (NDCA) |
| ChEBI ID |
139132 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
378.277009700 u |
| Formula |
C23H38O4 |
| InChI |
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1 |
| InChIKey |
PLRQOCVIINWCFA-AHFDLSHQSA-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(C[C@]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@]2(O)[H])([C@]2(CC[C@](C[C@]2(CC3)[H])(O)[H])C)[H])[H])(CC1)[H])C)[H])(C)[H])=O |
| Sample Comments |
LM ID: LMST04060020 |
| Synonyms |
24-nor-3alpha,12alpha-dihydroxy-5beta-cholan-23-oic acid
23-norDCA
23-Nordeoxycholic acid
23-NDCA |
