RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128375
RefMet name	Allylestrenol
Systematic name	19-norpregn-4-ene-20-yn-17beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 21:2;O	View other entries in RefMet with this sum composition
Exact mass	300.245315 (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	C21H32O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35411 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18 +,19-,20-,21-/m0/s1
InChIKey	ATXHVCQZZJYMCF-XUDSTZEESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC[C@@]1(CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[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	C21 Steroids
Distribution of Allylestrenol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Allylestrenol
External Links
Pubchem CID	235905
LIPID MAPS	LMST02030125
ChEBI ID	31189
KEGG ID	C12811
HMDB ID	HMDB0015500
Chemspider ID	205855
EPA CompTox	DTXCID20209179
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)