Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	101119
Common Name:	GERI-BP002-A
Systematic Name:	2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.2402 (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:	C23H32O2
InChIKey:	KGRVJHAUYBGFFP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8398
HMDB ID:	HMDB0244434
Natural Products Atlas ID:	NPA018150
NP-MRD ID(NMR):	NP0023070
Plant Metabolite Hub(Pmhub):	MS000194419

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	361.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	5.9
Molar Refractivity:	105.89
Fraction sp3 Carbons:	0.48
sp3 Carbons:	11

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