3-Methylglutarylcarnitine (Compound)

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ID	1682
Name	3-Methylglutarylcarnitine
Synonyms	O-3-Methylglutarylcarnitine; Methylglutaroylcarnitine
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001682 (3-Methylglutarylcarnitine) 3D Structure for EE001682 (3-Methylglutarylcarnitine) 128145 -OEChem-10221911543D 43 42 0 1 0 0 0 0 0999 V2000 -0.6234 0.1671 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.3327 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 3.0720 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 3.0905 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 0.9100 -0.9371 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4373 0.8634 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -1.5029 0.2784 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0243 -0.0331 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 0.3180 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4095 -1.8867 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -2.2399 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -1.9955 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 1.7760 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -1.2583 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6798 -0.2443 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -0.1620 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -0.9675 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 2.7089 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -2.6895 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 0.4065 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 0.4275 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 0.2681 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.2719 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -2.9725 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -1.3820 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -1.5560 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -1.7791 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -3.2846 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -2.2196 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -3.0105 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -1.3318 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -2.0387 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 2.0621 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 1.9470 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -1.1913 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.5124 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 0.7717 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -1.7133 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -1.0832 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.8239 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 -2.9342 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -3.4133 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.6721 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 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 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 128145 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 39 87 14 63 74 55 13 51 30 9 5 73 47 43 53 23 64 77 68 35 82 58 72 27 71 66 79 65 28 24 78 86 56 38 42 22 89 31 67 90 20 75 85 54 33 50 36 6 17 12 11 8 46 4 84 10 62 29 52 32 61 41 19 7 3 88 34 69 81 44 60 91 76 21 83 40 57 26 18 80 25 70 16 59 15 49 48 37 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.5 11 0.5 12 0.5 13 0.06 15 0.06 16 0.66 17 -0.11 18 0.66 2 -0.57 20 0.91 3 -0.65 4 -0.57 43 0.5 5 -0.9 6 -0.9 7 -1.01 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 18 anion 3 5 6 20 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001F49100000001 > <PUBCHEM_MMFF94_ENERGY> 45.3031 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.785 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18340479066846196762 10616163 171 18338798909963030846 10670039 82 18262532459192792476 10906281 52 18201164248270233237 11265709 11 18340487893557871367 11405975 8 18194117422244176978 12173636 292 18193837042009373173 12553582 1 18339088206280916007 12596602 18 17822832266114465152 12633257 1 17973715879739293834 12930653 34 18410854322294560014 13140716 1 18047758388228016042 13583140 156 18059561461200471666 14081887 123 18410567396898557098 14178342 30 18188493471643958902 14289901 80 18409448055617908434 14787075 74 18189616223302863258 17349148 13 17167868586283181758 20510252 161 18409449154955443483 20645477 56 18118970195693801701 20671657 53 16805602620197102847 21339142 149 17968102992705889785 2297311 6 18339939185325431790 23402539 116 18410569626266437871 23419403 2 18118944005489782877 23503958 25 18059562599483168496 23557571 272 18270135547148437076 23558518 356 18187655647699012795 23559900 14 18053376605368568986 312423 11 18113905923036539774 5104073 3 18337382739566263122 5283173 99 18115569497024784589 58051976 378 18410008858167004406 81228 2 18337686213344370565 9709674 26 18126564509743586446 > <PUBCHEM_SHAPE_MULTIPOLES> 371.39 9.55 3.33 1.14 9.96 1.62 -0.24 -1.54 2.05 -3.28 0.69 -0.33 -0.09 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 718.434 > <PUBCHEM_SHAPE_VOLUME> 225.8 > <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	102673-95-0
PubChem ID	128145
ChEBI ID	70857
FooDB ID	FDB022112
HMDB ID	HMDB0000552

Chemical data

MolDBi data

IUPAC Name	3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name	3-methylglutarylcarnitine
Formula	C13H23NO6
InChI	InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)
InChI Key	HFCPFJNSBPQJDP-UHFFFAOYSA-N
Molecular weight	289.3248
Exact mass	289.152537473
SMILES	CC(CC([O-])=O)CC(=O)OC(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	Tricarboxylic 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 3-Methylglutarylcarnitine

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 3-Methylglutarylcarnitine 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 3-Methylglutarylcarnitine 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 3-Methylglutarylcarnitine 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 3-Methylglutarylcarnitine 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 3-Methylglutarylcarnitine 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