Carnitine (Compound)

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ID	2238
Name	Carnitine
Synonyms	(-)-L-Carnitine; (R)-Carnitine; gamma-Trimethyl-beta-hydroxybutyrobetaine; Levocarnitine
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002238 (Carnitine) 3D Structure for EE002238 (Carnitine) 10917 -OEChem-02282312523D 26 25 0 1 0 0 0 0 0999 V2000 -0.0831 -1.5880 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 1.0108 0.2338 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1834 -0.1386 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 0.2883 -0.0512 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5711 0.6320 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -0.6098 0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6908 -0.3131 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -0.7176 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.5518 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -0.3442 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.2284 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 1.0771 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 1.3908 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -1.0357 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.3104 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -0.3996 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.3566 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.6189 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -1.7436 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4723 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.9574 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 2.2691 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 1.2961 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -1.2852 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.3348 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.3846 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 10917 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 3 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 -0.11 11 0.91 2 -0.9 26 0.4 3 -0.9 4 -1.01 5 0.5 6 0.28 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00002AA500000002 > <PUBCHEM_MMFF94_ENERGY> 38.5747 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.507 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 11746935399599325011 11031198 65 18341903956817022235 11769659 78 11599462260236985964 12716758 59 16271929298574679851 12897270 3 15769777965565567248 12932764 1 17385445427117276026 14325111 11 18260831522529672449 14390081 3 18040436620018127881 15775835 57 17894915152127666604 16945 1 17896026681142489274 20281407 28 10807931561741412865 20645464 45 17968098667642128376 20653085 51 18341623594110364161 21028194 46 17386001750168164129 23552423 10 17703518687772398335 29004967 10 9871749074487852958 3248919 1 18343300374896170523 369184 2 17530962518446501723 5084963 1 17846507984699845674 8030462 33 16773529810100901106 > <PUBCHEM_SHAPE_MULTIPOLES> 203.79 4.95 1.25 1.18 1.43 0.14 0.28 1.58 -0.34 -0.47 -0.05 -0.19 -0.19 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 381.135 > <PUBCHEM_SHAPE_VOLUME> 128.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Amino acid involved in fatty acid transport. Food sources rich in L-carnitine are animal products such as meat, poultry, fish, and milk (Wikipedia).
Classification	Compounds > Chemical entities > Organic compounds > Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Carnitines
CAS number	541-15-1
PubChem ID	10917
ChEBI ID	16347
FooDB ID	FDB000572
HMDB ID	HMDB0000062

Chemical data

MolDBi data

IUPAC Name	(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name	L-carnitine
Formula	C7H15NO3
InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
InChI Key	PHIQHXFUZVPYII-ZCFIWIBFSA-N
Molecular weight	161.1989
Exact mass	161.105193351
SMILES	C[N+](C)(C)C[C@H](O)CC([O-])=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as carnitines. These are organic compounds containing the quaternary ammonium compound carnitine.
Kingdom	Organic compounds
Super Class	Organic nitrogen compounds
Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Direct Parent	Carnitines
Alternative Parents	Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty acids and conjugates Tetraalkylammonium salts Secondary alcohols Carboxylic acid salts 1,2-aminoalcohols Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Carnitine

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Carnitine in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Carnitine with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Carnitine with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Carnitine exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Carnitine exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication