Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65896
Common Name:	N-retinylidene-N-retinylethanolamine
Systematic Name:	2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-1-(2-hydroxyethyl)-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridinium
Synonyms:	A2E; di-retinoid-pyridinium-ethanolamine [PubChem Synonyms]
Exact Mass:	592.4518 (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:	C42H58NO
InChIKey:	WPWFMRDPTDEJJA-FAXVYDRBSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=CC=CC(=Cc1cc(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc[n+]1CCO)C)/C=C/C1=C(C)CCCC1(C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11007064
LIPID MAPS ID:	LMPR01090056
CHEBI ID:	71980
HMDB ID:	HMDB0060196

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	11
van der Waals Molecular volume:	676.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	24.11 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	11.92
Molar Refractivity:	194.63
Fraction sp3 Carbons:	0.45
sp3 Carbons:	19

Human Pathway links:

REACTOME pathways containing this metabolite

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