| SpectraBase Spectrum ID |
Ihqua2xnC6X |
| Name |
Hyocholic acid (HCA) |
| ChEBI ID |
81244 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.287574383 u |
| Formula |
C24H40O5 |
| HMDB ID |
HMDB00865 |
| InChI |
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 |
| InChIKey |
DKPMWHFRUGMUKF-KWXDGCAGSA-N |
| Ion Polarity |
N |
| KEGG Compound ID |
C17649 |
| 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@](C[C@]4([C@]([C@]3(O)[H])(O)[H])[H])(O)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])(C)[H])=O |
| Sample Comments |
LM ID: LMST04010064 |
| Synonyms |
3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
HCA
gamma-MCA
gamma-Muricholic Acid |
