Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66290
Common Name:	Ancymidol
Systematic Name:	cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol
RefMet Name:	Ancymidol
Synonyms:	EL-531; alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzylalkohol; alpha-cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzyl alcohol; alpha-cyclopropyl-alpha-(4-methoxyphenyl)-5-pyrimidinemethanol; ancymidole [PubChem Synonyms]
Exact Mass:	256.1212 (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:	C15H16N2O2
InChIKey:	HUTDUHSNJYTCAR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)C(C1CC1)(c1cncnc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25572
CHEBI ID:	73171
HMDB ID:	HMDB0248390
KEGG ID:	C18774
MetaCyc ID:	CPD-4022
EPA CompTox DB:	DTXCID0014338
Plant Metabolite Hub(Pmhub):	MS000000766

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	232.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.24 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.13
Molar Refractivity:	70.75
Fraction sp3 Carbons:	0.33
sp3 Carbons:	5

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