Acetylcarnitine (Compound)

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ID	1598
Name	Acetylcarnitine
Synonyms	O-Acetylcarnitine; L-Acetylcarnitine; O-Acetyl-L-carnitine; Acetyl-L-carnitine
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001598 (Acetylcarnitine) 3D Structure for EE001598 (Acetylcarnitine) 7045767 -OEChem-11122201163D 31 30 0 1 0 0 0 0 0999 V2000 0.1642 0.9044 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -2.5350 0.0659 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7823 -0.9934 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 1.9799 1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -0.3438 -0.0391 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0660 -1.0879 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -0.1337 0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8410 0.3376 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 0.7045 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -1.3293 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -0.8092 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -1.5087 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 1.9012 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.9134 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 -1.5726 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -1.8658 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 0.3118 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 1.1739 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 0.7255 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.4033 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 0.8967 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 1.6592 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.3135 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -1.7927 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -2.0855 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 -0.7870 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.1521 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -1.5766 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 3.4063 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 2.4260 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 3.6681 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 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 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7045767 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 14 4 11 5 3 2 9 7 10 13 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 12 0.91 13 0.66 14 0.06 2 -0.9 3 -0.9 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 006B828700000001 > <PUBCHEM_MMFF94_ENERGY> 45.7549 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.427 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18124588936577511792 12423570 1 9815145567634654400 13380535 76 17975121347251198819 14817 1 13872472859975929132 15490181 8 18046913958881162329 15775835 57 17538555909062792069 161256 15 18333730234404686309 16945 1 18262807379099894833 17990270 104 18409439306468716011 20233049 118 17607509242483317005 20361792 2 18339643317618166199 20645477 70 18265037198120902599 20653091 64 18342459261370129627 20711985 327 18343299223982390650 20711985 344 17760075229527083912 207724 885 18269845211669986379 21061003 4 18339928086845296979 21524375 3 17612868605538430200 23419403 2 15224197959601575458 23552423 10 18340772645204147715 23557571 272 17769652002245060742 2748010 2 18189596290169887941 305870 269 18200312263453666864 68419 9 17129619853390733619 6992083 37 17985278382518445003 7364860 26 18271523207810172603 74978 22 18412543185287385843 81228 2 17834680387854130368 81539 233 18046617077920012429 > <PUBCHEM_SHAPE_MULTIPOLES> 259.66 4.33 2.75 1.21 3.3 0.9 -0.02 -1.55 0.24 -2.69 0.52 0.08 0.23 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 497.164 > <PUBCHEM_SHAPE_VOLUME> 159.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Acyl carnitines
CAS number	3040-38-8
PubChem ID	7045767
ChEBI ID	57589
FooDB ID	FDB021904
HMDB ID	HMDB0000201

Chemical data

MolDBi data

IUPAC Name	(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name	acetyl-L-carnitine
Formula	C9H17NO4
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
InChI Key	RDHQFKQIGNGIED-MRVPVSSYSA-N
Molecular weight	203.238
Exact mass	203.115758031
SMILES	CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

ClassyFire Taxonomy

Description	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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acid esters
Direct Parent	Acyl carnitines
Alternative Parents	Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines

Publications with Acetylcarnitine

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 Acetylcarnitine 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 Acetylcarnitine 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 Acetylcarnitine 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 Acetylcarnitine 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 Acetylcarnitine 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