Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36756
Common Name:	7alpha,27-dihydroxycholesterol
Systematic Name:	5-Cholestene-3beta,7alpha,26-triol
RefMet Name:	7alpha,27-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:	RXMHNAKZMGJANZ-DTTSCKGMSA-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:	CC(CCC[C@@H](C)[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)CO
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440985
LIPID MAPS ID:	LMST04030081
CHEBI ID:	18431
HMDB ID:	HMDB0006281
KEGG ID:	C06341
Chemspider ID:	389810
MetaCyc ID:	7-ALPHA27-DIHYDROXYCHOLESTEROL
Plant Metabolite Hub(Pmhub):	MS000019098

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