RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0194371
RefMet name	Ethynodiol diacetate
Systematic name	19-norpregn-4-en-20-yn-3beta,17alpha-diol, diacetate
Synonyms	PubChem Synonyms
Exact mass	384.230061 (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	C24H32O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35410 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ONKUMRGIYFNPJW-KIEAKMPYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C#C[C@@]1(CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@@H]4[C@H]3CC[C@]12C)OC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Ethynodiol diacetate 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 Ethynodiol diacetate
External Links
Pubchem CID	9270
LIPID MAPS	LMST02030124
ChEBI ID	31580
KEGG ID	C12724
HMDB ID	HMDB0014961
Chemspider ID	8913
EPA CompTox	DTXCID00209051
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)