Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34791
Common Name:	6alpha-Hydroxycastasterone
Systematic Name:	campestan-2alpha,3alpha,6alpha,22R,23R-pentol
RefMet Name:	6alpha-Hydroxycastasterone
Synonyms:	[PubChem Synonyms]
Exact Mass:	466.3658 (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:	C28H50O5
InChIKey:	CVXIEYXJQSRIAC-KLUYZAHOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Ergosterols and C24-methyl derivatives [ST0103]
SMILES:	CC(C)[C@H](C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	15542699
LIPID MAPS ID:	LMST01030128
CHEBI ID:	20760

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