Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69477
Common Name:	Homaline
Systematic Name:	(4S)-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
RefMet Name:	Homaline
Synonyms:	C10599; AC1L9DJ2; SureCN6308780 [PubChem Synonyms]
Exact Mass:	490.3308 (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:	C30H42N4O2
InChIKey:	LNCIXDIFZNXBDP-NSOVKSMOSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Aralkylamines [C0003899]
SMILES:	CN1CCCN(CCCCN2CCCN(C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442860
CHEBI ID:	5746
KEGG ID:	C10599
EPA CompTox DB:	DTXCID10964422
Plant Metabolite Hub(Pmhub):	MS000021764

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	496.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	47.10 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	6.07
Molar Refractivity:	147.43
Fraction sp3 Carbons:	0.53
sp3 Carbons:	16

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