Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34912
Common Name:	Nebrosteroid M
Systematic Name:	4alpha-methyl-24-methylene-cholestan-3beta,8beta,11beta-triol
RefMet Name:	Nebrosteroid M
Synonyms:	[PubChem Synonyms]
Exact Mass:	446.3760 (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:	C29H50O3
InChIKey:	VFYHLCIHPSUCBD-RLMSMOSBSA-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(=C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H]([C@@H]1[C@@]3(C)CC[C@@H]([C@@H](C)[C@@H]3CC[C@@]21O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42604058
LIPID MAPS ID:	LMST01031113
Marine Natural Products DB:	CMNPD19490
Plant Metabolite Hub(Pmhub):	MS000196586

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