RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018330
RefMet name	Estradiol valerate
Systematic name	17-pentanoyl-estra-1,3,5(10)-triene-3,17beta-diol
Synonyms	PubChem Synonyms
Sum Composition	ST 23:4;O3	View other entries in RefMet with this sum composition
Exact mass	356.235145 (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	C23H32O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35297 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H 2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
InChIKey	RSEPBGGWRJCQGY-RBRWEJTLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)O 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 valerate 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 valerate
External Links
Pubchem CID	13791
LIPID MAPS	LMST02010039
ChEBI ID	31561
KEGG ID	C12859
HMDB ID	HMDB0303648
EPA CompTox	DTXCID50209248
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)