Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36830
Common Name:	7alpha,25-dihydroxycholesterol
Systematic Name:	cholest-5-en-3beta,7alpha,25-triol
RefMet Name:	7alpha,25-Dihydroxycholesterol
Synonyms:	[PubChem Synonyms]
Exact Mass:	418.3447 (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:	C27H46O3
InChIKey:	BQMSKLCEWBSPPY-IKVTXIKFSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C27 bile acids, alcohols, and derivatives [ST0403]
SMILES:	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954197
LIPID MAPS ID:	LMST04030166
CHEBI ID:	37623
HMDB ID:	HMDB0006280
KEGG ID:	C15520
MetaCyc ID:	CPD-7286
Plant Metabolite Hub(Pmhub):	MS000024642

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