Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43645
Common Name:	Tamibarotene
Systematic Name:	4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	351.1834 (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:	C22H25NO3
InChIKey:	MUTNCGKQJGXKEM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Tetralins [C0000048]
ClassyFire subclass:	Tetralins [C0000048]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC1(C)CCC(C)(C)c2cc(ccc12)NC(=O)c1ccc(cc1)C(=O)O
Studies:	-

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External database links:

PubChem CID:	108143
CHEBI ID:	32181
HMDB ID:	HMDB0015605
KEGG ID:	C12864
Chemspider ID:	97231
EPA CompTox DB:	DTXCID3026853
Plant Metabolite Hub(Pmhub):	MS000023177

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	346.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.40 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	4.99
Molar Refractivity:	103.08
Fraction sp3 Carbons:	0.36
sp3 Carbons:	8

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