Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4570
Common Name:	N-arachidonoyl dopamine
Systematic Name:	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-dopamine
RefMet Name:	NA-Dopamine 20:4(5Z,8Z,11Z,14Z)
Synonyms:	NADA [PubChem Synonyms]
Exact Mass:	439.3086 (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:	C28H41NO3
InChIKey:	MVVPIAAVGAWJNQ-DOFZRALJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282105
LIPID MAPS ID:	LMFA08020084
CHEBI ID:	31231
KEGG ID:	C12271
Plant Metabolite Hub(Pmhub):	MS000008056

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	17
van der Waals Molecular volume:	485.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.56 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	7.19
Molar Refractivity:	135.38
Fraction sp3 Carbons:	0.46
sp3 Carbons:	13

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