MiMeDB: Showing metabocard for L-Acetylcarnitine (MMDBc0000501)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:39:12 UTC

Update Date

2022-12-15 22:51:41 UTC

Metabolite ID

MMDBc0000501

Metabolite Identification

Common Name

L-Acetylcarnitine

Description

O-acetylcarnitinium belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. O-acetylcarnitinium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

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      -0.537  -0.372   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.797  -1.144   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.131  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.465  -1.144   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.131   1.168   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.537   1.168   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.871   1.935   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0      -3.212   1.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.871   3.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.465   2.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.856  -1.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.856  -2.704   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.522  -3.476   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.189  -3.476   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Synonyms

Value	Source
O-Acetyl-L-carnitine	ChEBI
O-Acetylcarnitine	ChEBI
(-)-Acetylcarnitine	ChEBI
(R)-Acetylcarnitine	ChEBI
Acetyl-L-(-)-carnitine	ChEBI
Acetyl-L-carnitine	ChEBI
L-Acetylcarnitine	ChEBI
L-Carnitine acetyl ester	ChEBI
L-O-Acetylcarnitine	ChEBI
O-Acetyl-(R)-carnitine	ChEBI
R-Acetylcarnitine	ChEBI
Branigen	MeSH
Levocarnitine acetyl	MeSH
Acetyl carnitine	MeSH
Carnitine, acetyl	MeSH
Alcar	MeSH
Acetyl L carnitine	MeSH
Acetylcarnitine, (R)-isomer	MeSH
Medosan	MeSH
ALC	HMDB
3-(Acetyloxy)-4-(trimethylammonio)butanoate	ChEBI
Acetyl-DL-carnitine	ChEBI
Acetylcarnitine	ChEBI
DL-O-Acetylcarnitine	ChEBI
3-(Acetyloxy)-4-(trimethylammonio)butanoic acid	Generator
(+-)-Acetylcarnitine	HMDB
Acetyl-carnitine	HMDB
ALCAR	HMDB
Nicetile	HMDB
(3R)-3-Acetyloxy-4-(trimethylazaniumyl)butanoate	HMDB
C2 Carnitine	HMDB
Acylcarnitine C2:0	HMDB
C2:0 Carnitine	HMDB

Molecular Formula

C₉H₁₈NO₄

Average Mass

204.2435

Monoisotopic Mass

204.123583069

IUPAC Name

[(2R)-2-(acetyloxy)-3-carboxypropyl]trimethylazanium

Traditional Name

(+-)-acetylcarnitine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1

InChI Key

RDHQFKQIGNGIED-MRVPVSSYSA-O

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9400000000-d53cbc72a0b9e219206d	2016-09-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-000i-9200000000-e3a84538f1dadc72bc00	2020-09-17	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-000i-9000000000-5d5d6858632925cf1c81	2020-09-17	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-001i-9000000000-b7dbd311ea9af892ad91	2020-09-17	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0pb9-3930000000-1af0468e51346890699f	2020-09-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2020-09-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2020-09-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2020-09-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2020-09-17	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for L-Acetylcarnitine (MMDBc0000501)

MOL for #<Metabolite:0x00007fb7e3c27638>

3D MOL for #<Metabolite:0x00007fb7e3c27638>

3D SDF for #<Metabolite:0x00007fb7e3c27638>

3D-SDF for #<Metabolite:0x00007fb7e3c27638>

PDB for #<Metabolite:0x00007fb7e3c27638>

3D PDB for #<Metabolite:0x00007fb7e3c27638>

SMILES for #<Metabolite:0x00007fb7e3c27638>

INCHI for #<Metabolite:0x00007fb7e3c27638>

Structure for #<Metabolite:0x00007fb7e3c27638>

3D Structure for #<Metabolite:0x00007fb7e3c27638>