RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128410
RefMet name	3-Oxochola-1,4,6-trien-24-oic acid
Systematic name	3-Oxochola-1,4,6-trien-24-oic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 24:5;O3	View other entries in RefMet with this sum composition
Exact mass	368.235146 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H32O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36661 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,10,12,14-15,18-21H,4,7 -9,11,13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey	GFECBJJQSLNADT-IHMUCKAYSA-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]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 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 3-Oxochola-1,4,6-trien-24-oic 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 3-Oxochola-1,4,6-trien-24-oic acid
External Links
Pubchem CID	5284171
LIPID MAPS	LMST04010429
ChEBI ID	166718
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)