RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033748
RefMet name	Estradiol dipropanoate
Alternative name	Estradiol dipropionate
Systematic name	3,17-dipropionyl-estra-1,3,5(10)-triene-3,17beta-diol
Synonyms	PubChem Synonyms
Sum Composition	ST 24:5;O4	View other entries in RefMet with this sum composition
Exact mass	384.230060 (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	35298 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10- 13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
InChIKey	JQIYNMYZKRGDFK-RUFWAXPRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=O)Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2OC(=O)CC)c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Distribution of Estradiol dipropanoate 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 Estradiol dipropanoate
External Links
Pubchem CID	8225
LIPID MAPS	LMST02010040
ChEBI ID	31560
KEGG ID	C13077
HMDB ID	HMDB0251963
EPA CompTox	DTXCID70209245
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)