RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135684
RefMet name	2-Deoxyecdysone
Systematic name	(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one
Synonyms	PubChem Synonyms
Sum Composition	ST 27:2;O5	View other entries in RefMet with this sum composition
Exact mass	448.318875 (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	C27H44O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34472 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22 ,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1
InChIKey	CRAPXAGGASWTPU-VQOIUDCISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H](CC[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 2-Deoxyecdysone 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 2-Deoxyecdysone
External Links
Pubchem CID	13939876
LIPID MAPS	LMST01010182
ChEBI ID	19566
KEGG ID	C16495
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)