Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1882
Common Name:	Type IV cyanolipid 20:0 ester
Systematic Name:	(1-cyano-2-methylprop-2-en-1-yl) eicosanoate
Synonyms:	1-eicosanoyl-(1-cyano-2-methylprop-2-en-1-ol); Type IV cyanolipid eicosanoyl ester [PubChem Synonyms]
Exact Mass:	391.3450 (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:	C25H45NO2
InChIKey:	QRRHXDDYKWYHPW-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Cyano fatty acids [FA0111]
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)OC(C#N)C(=C)C
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	21
van der Waals Molecular volume:	459.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.09 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	8.33
Molar Refractivity:	119.60
Fraction sp3 Carbons:	0.84
sp3 Carbons:	21

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