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Acetylcarnitine

AlkaPlorer ID: AK321874

Synonym: None

IUPAC Name: (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate

Structure

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

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

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InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N

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Properties Information

Molecule Weight: 203.238

TPSA？: 66.43

MolLogP？: -1.2356999999999976

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 39810.72 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 44668.4 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 5200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 16 Activity 70.0 % 10.1074/jbc.m203883200
Homo sapiens Solute carrier family 22 member 5 Km 8500.0 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 187.77 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 113.18 % 10.1124/mol.112.084152
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Mus musculus Solute carrier family 22 member 21 Activity 21.0 % 10.1074/jbc.m005340200
Mus musculus Solute carrier family 22 member 5 Activity 67.0 % 10.1074/jbc.m005340200
Mus musculus Solute carrier family 22 member 5 Activity nan None 10.1124/mol.59.2.358
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Solute carrier family 22 member 5 Activity 1.0 % None
Rattus norvegicus Solute carrier family 22 member 5 Activity nan None None
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Unchecked Potency 29092.9 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004312 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CC(=O)O enzymemap_52296
AKRT004313 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CC(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)O None
AKRT004314 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CC(=O)[32S].C[N+](C)(C)CC(O)CC(=O)O None
AKRT004315 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CC(=O)[32S].C[N+](C)(C)C[C@H](O)CC(=O)O None
AKRT004316 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)CC(O)CC(=O)O enzymemap_31662
AKRT004317 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)C[C@H](O)CC(=O)O CARNITINE-O-ACETYLTRANSFERASE-RXN
AKRT004393 CC(=O)[32S].C[N+](C)(C)CC(O)CC(=O)O>>CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C None
AKRT004395 CC(=O)[32S].C[N+](C)(C)C[C@H](O)CC(=O)O>>CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C None
AKRT004584 CC(=O)[CoA].C[N+](C)(C)CC(O)CC(=O)O>>CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C enzymemap_31533
AKRT004587 CC(=O)[CoA].C[N+](C)(C)C[C@@H](O)CC(=O)O>>CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C MNXR173294
AKRT004590 CC(=O)[CoA].C[N+](C)(C)C[C@H](O)CC(=O)O>>CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 45068
AKRT024915 [CoA].CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C>>CC(=O)[CoA] enzymemap_28756