| SpectraBase Spectrum ID |
K1s7sOO83z2 |
| Name |
isoLithocholic acid (isoLCA) |
| ChEBI ID |
81253 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
376.297745145 u |
| Formula |
C24H40O3 |
| HMDB ID |
HMDB0000717 |
| InChI |
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey |
SMEROWZSTRWXGI-WFVDQZAMSA-N |
| Ion Polarity |
N |
| KEGG Compound ID |
C17658 |
| 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(CC[C@@]2([C@@]1(CC[C@]1([C@]2(CC[C@]2([C@@]1(CC[C@@](C2)(O)[H])C)[H])[H])[H])C)[H])[H])(C)[H])=O |
| Sample Comments |
LM ID: LMST04010004 |
| Synonyms |
3beta-Hydroxy-5beta-cholan-24-oic Acid
Isolithocholate
iso-LCA |
