MiMeDB: Showing metabocard for Tetradecanoylcarnitine (MMDBc0000435)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:37:41 UTC

Update Date

2022-08-31 06:06:55 UTC

MiMeDB ID

MMDBc0000435

Metabolite Identification

Common Name

Tetradecanoylcarnitine

Description

Tetradecanoylcarnitine, also known as myristoylcarnitine, is a member of the class of compounds known as acylcarnitines. Acylcarnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Acylcarnitines are useful in the diagnosis of genetic disorders such as fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency disorders (PMID: 12385891 ). Tetradecanoylcarnitine is involved in the beta-oxidation of long-chain fatty acids (PMID: 16425363 ). Tetradecanoylcarnitine is found to be associated with glutaric aciduria II, which is an inborn error of metabolism.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309172005042D          

 26 25  0  0  0  0            999 V2000
   -4.5729   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8589   -0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.0355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  13   1
M  END


  Mrv1652309172005042D          

 26 25  0  0  0  0            999 V2000
   -4.5729   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8589   -0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.0355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
MMDBc0000435

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1

> <INCHI_KEY>
PSHXNVGSVNEJBD-LJQANCHMSA-O

> <FORMULA>
C21H42NO4

> <MOLECULAR_WEIGHT>
372.569

> <EXACT_MASS>
372.310835257

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.41515444294981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium

> <JCHEM_LOGP>
1.1444105241949205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022335

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
117.03759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  C   UNK     0      -8.536  -0.372   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.203  -1.143   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.870  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.538  -1.143   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.205  -0.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.872  -1.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.539  -0.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.795  -1.143   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.127  -0.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.459  -1.143   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.870   1.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.536   1.167   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -9.869   1.933   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0     -11.209   1.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.869   3.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.461   2.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.853  -1.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.853  -2.701   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.521  -3.473   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.186  -3.473   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.794  -0.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.126  -1.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.461  -0.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.794  -1.151   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.129  -0.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.461  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2   12   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   21                                                       
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Synonyms

Value	Source
(-)-Myristoylcarnitine	ChEBI
(-)-Tetradecanoylcarnitine	ChEBI
(R)-Myristoylcarnitine	ChEBI
(R)-Tetradecanoylcarnitine	ChEBI
L-Myristoylcarnitine	ChEBI
Myristoyl-L-(-)-carnitine	ChEBI
Myristoyl-L-carnitine	ChEBI
Myristoylcarnitine	ChEBI
O-Tetradecanoyl-(R)-carnitine	ChEBI
Tetradecanoyl-L-carnitine	ChEBI
C14 Carnitine	HMDB
Tetradecanoylcarnitine	HMDB
Acylcarnitine C14:0	HMDB
C14:0 Carnitine	HMDB

Chemical Formula

C₂₁H₄₂NO₄

Average Molecular Weight

372.569

Monoisotopic Molecular Weight

372.310835257

IUPAC Name

[(2R)-3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium

Traditional Name

[(2R)-3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1

InChI Key

PSHXNVGSVNEJBD-LJQANCHMSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Amine
Organooxygen compound
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.14	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	117.04 m³·mol⁻¹	ChemAxon
Polarizability	46.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Placenta
Saliva
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Reference
Very Long Chain Acyl-CoA Dehydrogenase Deficiency	Increased	This associated disease is originally imported from HMDB metabolite HMDB0005066 concentration id 57344	Association	Human Blood	9034211	details
Obesity	Increased	This associated disease is originally imported from HMDB metabolite HMDB0005066 concentration id 141274	Association	Human Blood	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Obesity	Increased	This associated disease is originally imported from HMDB metabolite HMDB0005066 concentration id 141275	Association	Human Blood	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1	Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB		details
Human	Detected and Quantified	0.3				Adolescent (13-18 years old)	Male	Glutaric aciduria II	HMDB	24453145	details
Human	Detected and Quantified	0.92				Adolescent (13-18 years old)	Male	Glutaric aciduria II	HMDB	24453145	details
Human	Detected and Quantified	0.0403	0.0065			Adult (>18 years old)	Female	Pregnancy	HMDB	24704061	details
Human	Detected and Quantified	0.719		0.478	0.983	Adult (>18 years old)	Both	Very long-chain acyl-CoA dehydrogenase deficiency (vLCAD)	HMDB	9034211	details
Human	Detected and Quantified	<0.18				Adolescent (13-18 years old)	Male	Normal	HMDB	24453145	details
Human	Detected and Quantified	0.01	0.01			Children (1-13 years old)	Both	Normal	HMDB	24521011	details
Human	Detected and Quantified			0.01	0.09	Newborn (0-30 days old)	Both	Normal	HMDB	32340350	details
Human	Detected and Quantified	0.016		0.002	0.043	Children (1-13 years old)	Both	Normal	HMDB	9034211	details
Human	Detected and Quantified	0.018		0.001	0.088	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human	Detected and Quantified	0.02	0.02			Children (1-13 years old)	Both	Normal	HMDB	24521011	details
Human	Detected and Quantified	0.02		0.01	0.07	Newborn (0-30 days old)	Male	Normal	HMDB	32340350	details
Human	Detected and Quantified	0.02		0.01	0.09	Newborn (0-30 days old)	Female	Normal	HMDB	32340350	details
Human	Detected and Quantified	0.04	0.01			Adult (>18 years old)	Both	Normal	HMDB	21359215	details
Human	Detected and Quantified	0.05	0.01			Adult (>18 years old)	Both	Normal	HMDB	26010610	details
Human	Detected and Quantified	0.32	0.29			Adult (>18 years old)	Both	Normal	HMDB	27624970	details
Human	Detected and Quantified	0.54	0.47			Adult (>18 years old)	Both	Normal	HMDB	27624970	details
Human	Detected and Quantified	0.043	0.015			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Human	Detected and Quantified	0.047	0.018			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Human	Detected and Quantified	0.056	0.056			Adult (>18 years old)	Both	Normal	HMDB	Zerihun T. Dame, Farid Aziat, Rupasri Mandal, Ram Krishnamurthy, Souhaila Bouatra, Shima Borzouie, An Chi Guo, Tanvir Sajed, Lu Deng, Hong Lin, Philip Liu, Edison Dong, David S. Wishart "The human saliva metabolome" Metabolomics (2015) DOI 10.1007/s11306-015-0840-5	details
Human	Detected and Quantified			0.030	0.070	Adult (>18 years old)	Both	Normal	HMDB	Molecular You (https://molecularyou.com)	details
Human	Detected and Quantified			0.030	0.070	Adult (>18 years old)	Both	Normal	HMDB	Molecular You (https://molecularyou.com)	details
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	32966057	details
Human Blood	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	32966057	details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5036995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6604733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Okun JG, Kolker S, Schulze A, Kohlmuller D, Olgemoller K, Lindner M, Hoffmann GF, Wanders RJ, Mayatepek E: A method for quantitative acylcarnitine profiling in human skin fibroblasts using unlabelled palmitic acid: diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of MCAD deficiency. Biochim Biophys Acta. 2002 Oct 10;1584(2-3):91-8. doi: 10.1016/s1388-1981(02)00296-2. [PubMed:12385891 ]
Bene J, Komlosi K, Gasztonyi B, Juhasz M, Tulassay Z, Melegh B: Plasma carnitine ester profile in adult celiac disease patients maintained on long-term gluten free diet. World J Gastroenterol. 2005 Nov 14;11(42):6671-5. doi: 10.3748/wjg.v11.i42.6671. [PubMed:16425363 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Tetradecanoylcarnitine (MMDBc0000435)

MOL for #<Metabolite:0x000055b76c63da98>

3D MOL for #<Metabolite:0x000055b76c63da98>

3D SDF for #<Metabolite:0x000055b76c63da98>

3D-SDF for #<Metabolite:0x000055b76c63da98>

PDB for #<Metabolite:0x000055b76c63da98>

3D PDB for #<Metabolite:0x000055b76c63da98>

SMILES for #<Metabolite:0x000055b76c63da98>

INCHI for #<Metabolite:0x000055b76c63da98>

Structure for #<Metabolite:0x000055b76c63da98>

3D Structure for #<Metabolite:0x000055b76c63da98>