| SpectraBase Spectrum ID |
KEK2Nc1b4E7 |
| Name |
Allocholic acid (ACA) |
| ChEBI ID |
81308 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.287574383 u |
| Formula |
C24H40O5 |
| HMDB ID |
HMDB00505 |
| InChI |
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChIKey |
BHQCQFFYRZLCQQ-PGHAKIONSA-N |
| Ion Polarity |
N |
| KEGG Compound ID |
C17737 |
| 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])[H])(O)[H])C)(C[C@@]2(O)[H])[H])[H])(CC1)[H])C)[H])(C)[H])=O |
| Sample Comments |
LM ID: LMST04010092 |
| Synonyms |
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid
ACA
AlloCA |
