RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160335
RefMet name	Testolic acid
Systematic name	13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 19:2;O4	View other entries in RefMet with this sum composition
Exact mass	320.198760 (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	C19H28O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35360 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-, 15+,16+,18+,19+/m1/s1
InChIKey	KMUJXIPRPXRPTP-DZBHQSCQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@](C)([C@H]1CCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Distribution of Testolic 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 Testolic acid
External Links
Pubchem CID	439534
LIPID MAPS	LMST02020081
ChEBI ID	17525
KEGG ID	C01618
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)