Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53267
Common Name:	Lunarine
Systematic Name:	lunarine
RefMet Name:	Lunarine
Synonyms:	Lunarine [PubChem Synonyms]
Exact Mass:	437.2315 (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:	C25H31N3O4
InChIKey:	YIWJEBPTHXRHQF-LLMLIWGDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolactams [C0000064]
ClassyFire subclass:	Macrolactams [C0000064]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1CCNC(=O)/C=C/[C@@]23CCC(=O)C[C@H]3Oc3ccc(/C=C/C(=O)NCCCNC1)cc23
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6477011
CHEBI ID:	6566
KEGG ID:	C10603
Plant Metabolite Hub(Pmhub):	MS000012784

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	427.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	98.60 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	3.44
Molar Refractivity:	124.78
Fraction sp3 Carbons:	0.48
sp3 Carbons:	12

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