Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71484
Common Name:	Triparanol
Systematic Name:	2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(p-tolyl)ethanol
RefMet Name:	Triparanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	437.2122 (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:	C27H32ClNO2
InChIKey:	SYHDSBBKRLVLFF-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Stilbenes
SMILES:	CCN(CC)CCOc1ccc(cc1)C(Cc1ccc(cc1)Cl)(c1ccc(C)cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6536
CHEBI ID:	135714
HMDB ID:	HMDB0259258
EPA CompTox DB:	DTXCID4026507
Plant Metabolite Hub(Pmhub):	MS000238926

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	425.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.70 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	6.99
Molar Refractivity:	131.02
Fraction sp3 Carbons:	0.33
sp3 Carbons:	9

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