Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34992
Common Name:	(20S,24S)-24-ethylthornasterol
Systematic Name:	3beta,6alpha,20S-trihydroxy-5alpha-stigmast-9(11)-en-23-one
Synonyms:	23-oxo-24S-ethyl-5alpha-cholest-9(11)-en-3beta,6alpha,20S-triol [PubChem Synonyms]
Exact Mass:	460.3553 (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:	C29H48O4
InChIKey:	XNQNXOGLSLUYAX-BGHDTONKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Stigmasterols and C24-ethyl derivatives [ST0104]
SMILES:	CC[C@@H](C(C)C)C(=O)C[C@@](C)([C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	14077801
LIPID MAPS ID:	LMST01040175

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