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Carnitine

PubChem CID: 288

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Compound Synonyms DL-Carnitine, Carnitine, 406-76-8, L(-)-Carnitine, 461-06-3, Carnitine DL-form, Carnitine [INN], Carnitina, 3-hydroxy-4-(trimethylammonio)butanoate, Excitine, Novaine, Vitacarn, Carnum, Novain, 3-hydroxy-4-(trimethylazaniumyl)butanoate, D,L-carnitine, EINECS 206-976-6, S7UI8SM58A, CHEBI:17126, CARNITINE [VANDF], CARNITINE [MART.], NSC-757390, CARNITINE [WHO-DD], Carnicor, CARNITINE DL-FORM [MI], MFCD00038747, NSC 757390, (+/-)-Carnitin, (1)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, (3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt, CARNITINE (MART.), 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt,(2R)-, Levocarnitine, Vitamin B(T), 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)-, (+-)-Carnitine, Carnitinum, Miotonal, Miocor, CARNITINE [MI], UNII-S7UI8SM58A, Carnitin, ()-Carnitin, Prestwick_877, CARNITINE, DL-, CARNITINE [INCI], Carnitine, (+/-)-, SCHEMBL21971, CHEMBL172513, DTXSID3022744, HY-B0399A, BCP02286, BCP07697, STL356005, AKOS006229283, CS-4771, AMMONIUM, (3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYL-, HYDROXIDE, inner salt, DL-, DA-72820, SY076118, (3-carboxy-2-hydroxypropyl)trimethylazanium, DB-052482, DB-052484, (3-carboxy-2-hydroxypropyl)-trimethylazanium, NS00009461, L-Carnitine hydrochloride (from beef extract), EN300-6389073, Q243309, 3-Hydroxy-4-(trimethylammonio)butanoate, Vitamin BT, F0001-2377, (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium, inner salt, (R)-3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium, inner salt, 2-Hydroxy 3-carboxyalkyl trimethyl ammonium compound C4 (2h3cATMAC C4), 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)-(9CI)
Topological Polar Surface Area 60.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 11.0
Pathway Kegg Map Id map01040
Description Malonyl-carnitin, also known as d,l-carnitine or carnitine chloride, is a member of the class of compounds known as carnitines. Carnitines are organic compounds containing the quaternary ammonium compound carnitine. Malonyl-carnitin is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Malonyl-carnitin can be synthesized from butyrate. Malonyl-carnitin is also a parent compound for other transformation products, including but not limited to, O-sebacoylcarnitine, O-(4,8-dimethylnonanoyl)carnitine, and O-(11-carboxyundecanoyl)carnitine. Malonyl-carnitin can be found in avocado, which makes malonyl-carnitin a potential biomarker for the consumption of this food product. Malonyl-carnitin can be found primarily in blood.
Isotope Atom Count 0.0
Molecular Complexity 134.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id P43155, Q9UKG9, Q92523, P50416, P23786, Q8TCG5, P23141, O43772
Uniprot Id P97521, Q92887, n.a., O76082, O70594, Q9H015, Q8IVM8, Q86VW1, Q9WTN6, Q9Z0E8, O94956, Q9NPD5, Q9Y6L6
Iupac Name 3-hydroxy-4-(trimethylazaniumyl)butanoate
Prediction Hob 0.0
Class Fatty Acyls
Xlogp -0.2
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Molecular Formula C7H15NO3
Prediction Swissadme 1.0
Inchi Key PHIQHXFUZVPYII-UHFFFAOYSA-N
Fcsp3 0.8571428571428571
Logs -0.058
Rotatable Bond Count 3.0
State Solid
Logd -2.558
Synonyms 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide inner salt, 9CI, 4-Amino-3-hydroxybutanoic acid trimethylbetaine, b-Hydroxy-g-butyrotrimethylbetaine, Novain, Vitamin BT, (-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate, (-)-carnitine, (-)-l-carnitine, (3R)-3-hydroxy-4-(trimethylammonio)butanoate, (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, (r)-carnitine, (S)-Carnitine, 1-Carnitine, 3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium, 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt, 3-hydroxy-4-trimethylammoniobutanoate, 3-hydroxy-4-trimethylammoniobutanoic acid, Bicarnesine, Carnicor, Carniking, Carniking 50, Carnilean, Carnipass, Carnipass 20, Carnitene, Carnitine, Carnitine, INN, L-form, Carnitor, D-Carnitine, delta-Carnitine, DL-Carnitine, Gamma-trimethyl-ammonium-beta-hydroxybutirate, Gamma-trimethyl-beta-hydroxybutyrobetaine, Gamma-trimethyl-hydroxybutyrobetaine, Karnitin, L-(-)-carnitine, L-carnitine, L-gamma-trimethyl-beta-hydroxybutyrobetaine, Levocarnitina, Levocarnitine, BAN, INN, USAN, Levocarnitinum, R-(-)-3-hydroxy-4-trimethylaminobutyrate
Substituent Name Hydroxy fatty acid, Carnitine, Choline, Beta-hydroxy acid, Hydroxy acid, Quaternary ammonium salt, Secondary alcohol, Carboxylic acid salt, 1,2-aminoalcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organic salt, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Alcohol, Organic zwitterion, Aliphatic acyclic compound
Compound Name Carnitine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 161.105
Formal Charge 0.0
Monoisotopic Mass 161.105
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 161.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -0.9534461999999999
Inchi InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Smiles C[N+](C)(C)CC(CC(=O)[O-])O
Nring 0.0
Defined Bond Stereocenter Count 0.0

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