Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130973
Common Name:	Piperazine Adipate
Systematic Name:	hexanedioic acid;piperazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	232.1423 (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:	C10H20N2O4
InChIKey:	BVEGEKOBSPXUJS-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty acids and conjugates [C0000262]
ClassyFire direct parent:	Medium-chain fatty acids [C0003086]
SMILES:	C(CCC(=O)O)CC(=O)O.C1CNCCN1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	8905
CHEMBL ID:	CHEMBL3276110

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	142.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.6 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.72
Molar Refractivity:	33.74
Fraction sp3 Carbons:	0.67
sp3 Carbons:	4

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