Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34472
Common Name:	2-deoxyecdysone
Systematic Name:	(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one
RefMet Name:	2-Deoxyecdysone
Synonyms:	2-Deoxy-alpha-ecdysone [PubChem Synonyms]
Exact Mass:	448.3189 (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:	C27H44O5
InChIKey:	CRAPXAGGASWTPU-VQOIUDCISA-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]4C[C@H](CC[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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13939876
LIPID MAPS ID:	LMST01010182
CHEBI ID:	19566
KEGG ID:	C16495
Plant Metabolite Hub(Pmhub):	MS000025186

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