Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34759
Common Name:	22,23-dihydrobrassicasterol
Systematic Name:	ergost-5-en-3beta-ol
RefMet Name:	22,23-Dihydrobrassicasterol
Synonyms:	[PubChem Synonyms]
Exact Mass:	400.3705 (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:	C28H48O
InChIKey:	SGNBVLSWZMBQTH-ZRUUVFCLSA-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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283637
LIPID MAPS ID:	LMST01030096
CHEBI ID:	19809
HMDB ID:	HMDB0034224
KEGG ID:	C01789
Chemspider ID:	4446730
METLIN ID:	167
MetaCyc ID:	CPD-707
Plant Metabolite Hub(Pmhub):	MS000017346

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