Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34702
Common Name:	Ecdysone palmitate
Systematic Name:	(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate
RefMet Name:	Ecdysone palmitate
Synonyms:	Ecdysone palmitate [PubChem Synonyms]
Exact Mass:	702.5435 (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:	C43H74O7
InChIKey:	GLFFUXFTPFZULM-NMEDVGINSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Steryl esters [ST0102]
SMILES:	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](CC[C@@]34O)[C@H](C)[C@@H](CCC(C)(C)O)O)[C@@]2(C)C[C@@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439785
LIPID MAPS ID:	LMST01020036
CHEBI ID:	17551
KEGG ID:	C02681
MetaCyc ID:	CPD-429
Plant Metabolite Hub(Pmhub):	MS000017636

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