| SpectraBase Spectrum ID |
ClifPH2ORqb |
| Name |
isoDeoxycholic acid (isoDCA) |
| ChEBI ID |
88098 |
| Classification |
Sterol Lipids [ST] |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
392.292659764 u |
| Formula |
C24H40O4 |
| HMDB ID |
HMDB0000438 |
| InChI |
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| InChIKey |
KXGVEGMKQFWNSR-OFYXWCICSA-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(CC[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: LMST04010042 |
| Synonyms |
3beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid
EDCA
isoDCA
3-Epideoxycholic Acid |
