RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0010209 | |
---|---|---|
RefMet name | 12-Ketolithocholic acid | |
Systematic name | 3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic acid | |
Synonyms | PubChem Synonyms | |
Sum Composition | ST 24:2;O4 | View other entries in RefMet with this sum composition |
Exact mass | 390.277010 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C24H38O4 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 36396 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C24H38O4/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/h14-20,25H,4-13H2,1-3H3, (H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 | |
InChIKey | CVNYHSDFZXHMMJ-VPUMZWJWSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC(=O)[C@]12C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Sterol Lipids | |
Main Class | Bile acids | |
Sub Class | C24 Bile acids | |
Distribution of 12-Ketolithocholic acid in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting 12-Ketolithocholic acid | |
External Links | ||
Pubchem CID | 3080612 | |
LIPID MAPS | LMST04010155 | |
ChEBI ID | 139134 | |
HMDB ID | HMDB0000328 | |
Chemspider ID | 2338365 | |
EPA CompTox | DTXCID90220614 | |
Spectral data for 12-Ketolithocholic acid standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |