Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68960
Common Name:	Pterosterone
Systematic Name:	(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
RefMet Name:	Pterosterone
Synonyms:	AC1L9BQN; CHEMBL2087151; CTK0H5764; C08838 [PubChem Synonyms]
Exact Mass:	480.3087 (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:	C27H44O7
InChIKey:	UMMBJCYNGLCGEF-OAUIFJKNSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441836
LIPID MAPS ID:	LMST01010556
CHEBI ID:	8629
KEGG ID:	C08838
EPA CompTox DB:	DTXCID60964154
Plant Metabolite Hub(Pmhub):	MS000020230

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