| SpectraBase Spectrum ID |
64KZ5gJgBBP |
| Name |
Glycocholic acid (GCA)-H |
| ChEBI ID |
17687 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
465.309038103 u |
| Formula |
C26H43NO6 |
| HMDB ID |
HMDB00138 |
| InChI |
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 |
| InChIKey |
RFDAIACWWDREDC-FRVQLJSFSA-N |
| Ion Polarity |
N |
| KEGG Compound ID |
C01921 |
| 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(C[C@]3(O)[H])[H])(O)[H])C)(C[C@@]2(O)[H])[H])[H])(CC1)[H])C)[H])([H])C)=O)CC(=O)O |
| Sample Comments |
LM ID: LMST05030001 |
| Synonyms |
N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine
Cholylglycine
GCA |
