Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34462
Common Name:	3-dehydroecdysone
Systematic Name:	(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione
RefMet Name:	3-Dehydroecdysone
Synonyms:	(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione ; 3-Dehydroecdysone; 3-dehydroecdysone [PubChem Synonyms]
Exact Mass:	462.2981 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H42O6
InChIKey:	GDSSFVCRVUQMRG-OSCDMYCUSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
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
Studies:	Available studies (via RefMet name)

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y