RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155715
RefMet name	Herculin
Systematic name	(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Synonyms	PubChem Synonyms
Exact mass	251.224914 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C16H29NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44297 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+
InChIKey	JNPRQUIWDVDHIT-GYIPPJPDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC/C=C/CCCC/C=C/C(=O)NCC(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty amides
Sub Class	N-acyl amines
Distribution of Herculin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Herculin
External Links
Pubchem CID	5318023
LIPID MAPS	LMFA08020180
ChEBI ID	165526
HMDB ID	HMDB0030275
Chemspider ID	4476670
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)