Metabolite page

Showing information for HMDB0002068 ('erucate', 'fatty acid amide C22:1')

Metabolite information
HMDB ID	HMDB0002068
Synonyms	(13Z)-13-Docosenoate (13Z)-13-Docosenoic acid (13Z)-Docosenoate (13Z)-Docosenoic acid (Z)-13-Docosenoate (Z)-13-Docosenoic acid (Z)-Docos-13-enoate (Z)-Docos-13-enoic acid 13-Docosenoate 13-Docosenoic acid 13-Docosenoic acid (acd/name 4.0) 13-cis-Docosenoate 13-cis-Docosenoic acid 22:1Omega9 C22:1N-9 Delta.13-cis-docosenoate Delta.13-cis-docosenoic acid Docos-13C-enoate Docos-13C-enoic acid Erucasaeure Erucate Erucic acid, (Z)-isomer Erucic acid, (e)-isomer Erucic acid, potassium salt, (Z)-isomer Erucic acid, sodium salt, (Z)-isomer Prifrac 2990 cis-13-Docosenoate cis-13-Docosenoic acid cis-Delta(13)-Docosenoic acid cis-Eruate cis-Erucic acid cis-Eruic acid cis-delta(13)-Docosenoate cis-δ(13)-docosenoate cis-δ(13)-docosenoic acid delta 13-cis-Docosenoate delta 13-cis-Docosenoic acid
Chemical formula	C22H42O2
IUPAC name	(13Z)-docos-13-enoic acid
CAS registry number	112-86-7
Monoisotopic molecular weight	338.318480588
Chemical taxonomy
Super class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub class	Fatty acids and conjugates
Biological properties
Pathways (Pathway Details in HMDB)

The paper(s) that report HMDB0002068 as a lung cancer biomarker

The studies that identify HMDB0002068 as a lung cancer-related metabolite

Reference	Country	Specimen	Marker function	Participants (Case)						Participants (Control)
Reference	Country	Specimen	Marker function	Cancer type	Stage	Number	Gender (M,F)	Age mean (range) (M/F)	Smoking status	Type	Number	Gender (M,F)	Age mean (range) (M/F)	Smoking status
Mazzone et al. 2016	US	serum	–	adenocarcinoma, squamous cell carcinoma	I, II, III	94	55.3%, 44.7%	68.7	–	at-risk controls	190	50.5%, 49.5%	66.2	–
Li et al. 2014	China	serum	diagnosis	NSCLC, SCLC	–	23	12, 11	63.0 ± 9.8 / 59.4 ± 5.8	–	healthy	23	11, 12	51.0 ± 11.1 / 56.3 ± 14.3	–
Moreno et al. 2018	Spain	tissue	therapy, diagnosis	squamous cell carcinoma	I, II, III	35	35, 0	68.71 ± 7.46	–	tumor vs. adjacent normal tissue	35	35, 0	68.71 ± 7.46	–
Moreno et al. 2018	Spain	tissue	therapy, diagnosis	adenocarcinoma	I, II, III	33	24, 9	62.11 ± 9.73	–	tumor vs. adjacent normal tissue	33	24, 9	62.11 ± 9.73	–

Reference	Chromatography	Ion source	Positive/Negative mode	Mass analyzer	Identification level
Mazzone et al. 2016	LC	ESI	negative	linear ion-trap	MS/MS
Li et al. 2014	LC	–	positive	Q-TOF	MS/MS
Moreno et al. 2018	LC, GC	ESI, EI	both	LC: linear ion-trap, GC: single-quadrupole	LC: MS/MS
Moreno et al. 2018	LC, GC	ESI, EI	both	LC: linear ion-trap, GC: single-quadrupole	LC: MS/MS

Reference	Data processing software	Database search
Mazzone et al. 2016	Metabolon LIMS system	Metabolon LIMS system
Li et al. 2014	MarkerLynx	METLIN, HMDB, KEGG
Moreno et al. 2018	–	KEGG, HMDB
Moreno et al. 2018	–	KEGG, HMDB

Differential analysis
Classification analysis

Reference	Difference method	Mean concentration (case)	Mean concentration (control)	Fold change (case/control)	P-value	FDR	VIP
Mazzone et al. 2016	two- sample independent t test	1.465409± 1.357844	1.403337± 2.965158	1.04	0.85	0.78	–
Li et al. 2014	PCA, PLS-DA, OSC-PLS-DA, student’s t-test	–	–	–	0.05	–	1.30
Moreno et al. 2018	paired two-sample t-test, PLS-DA	–	–	4.63	5.87e-15	1.74e-13	–
Moreno et al. 2018	paired two-sample t-test, PLS-DA	–	–	2.30	1.60e-06	1.08e-05	–

Reference	Classification method	Cutoff value	AUROC 95%CI	Sensitivity (%)	Specificity (%)	Accuracy (%)
Mazzone et al. 2016	–	–	–	–	–	–
Li et al. 2014	ROC curve analysis	–	–	–	–	–
Moreno et al. 2018	–	–	–	–	–	–
Moreno et al. 2018	–	–	–	–	–	–