Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36815
Common Name:	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
Systematic Name:	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
Synonyms:	(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid [PubChem Synonyms]
Exact Mass:	450.3345 (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:	C27H46O5
InChIKey:	CNWPIIOQKZNXBB-WBYPBBSPSA-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](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	467.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.99 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	5.33
Molar Refractivity:	125.35
Fraction sp3 Carbons:	0.96
sp3 Carbons:	26

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