Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34478
Common Name:	3-O-acetylecdysone 2-phosphate
Systematic Name:	(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate
RefMet Name:	3-O-Acetylecdysone 2-phosphate
Synonyms:	3-acetylecdysone 2-phosphate; ecdysone 2-phosphate 3-acetate [PubChem Synonyms]
Exact Mass:	586.2907 (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:	C29H47O10P
InChIKey:	MYOZIWALDKJCBG-KXCOSXAXSA-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]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)OP(=O)(O)O)OC(=O)C)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:	23657836
LIPID MAPS ID:	LMST01010188
CHEBI ID:	19954

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