RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135681
RefMet name	3-Dehydroecdysone
Systematic name	(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione
Synonyms	PubChem Synonyms
Sum Composition	ST 27:3;O6	View other entries in RefMet with this sum composition
Exact mass	462.298140 (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	C27H42O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34462 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17 ,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1
InChIKey	GDSSFVCRVUQMRG-OSCDMYCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4CC(=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)[C@@H](CCC(C)(C)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ecdysones
Distribution of 3-Dehydroecdysone 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 3-Dehydroecdysone
External Links
Pubchem CID	5460083
LIPID MAPS	LMST01010172
ChEBI ID	17058
KEGG ID	C02513
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)