Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34971
Common Name:	Cyasterone
Systematic Name:	(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione
RefMet Name:	Cyasterone
Synonyms:	Cyasteron; Cyasterone [PubChem Synonyms]
Exact Mass:	520.3036 (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:	C29H44O8
InChIKey:	NEFYSBQJYCICOG-YSEUJXISSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Stigmasterols and C24-ethyl derivatives [ST0104]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1[C@H](C[C@H]([C@@](C)([C@H]2CC[C@]3(C4=CC(=O)[C@@H]5C[C@H]([C@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O)O)O)O)[C@@H](C)OC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	119444
LIPID MAPS ID:	LMST01040153
CHEBI ID:	29012
HMDB ID:	HMDB0250618
KEGG ID:	C08816
Plant Metabolite Hub(Pmhub):	MS000011776

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