RefMet Compound Details

MW structure	34469 (View MW Metabolite Database details)
RefMet name	2,22,25-Trideoxyecdysone
Systematic name	3beta,14-dihydroxy-5beta-cholest-7-en-6-one
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 27:2;O3	View other entries in RefMet with this sum composition
Exact mass	416.329045 (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	C27H44O3	View other entries in RefMet with this formula
InChI	InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6 -15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1
InChIKey	FADCOUQPHXGWQS-ZCDXYYCTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Pubchem CID	15942885
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)