CMPF (Compound)

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ID	1595
Name	CMPF
Synonyms	3-Carboxy-4-methyl-5-propyl-2-furanpropanoate; 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid; 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid; 2-(2-Carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001595 (CMPF) 3D Structure for EE001595 (CMPF) 123979 -OEChem-10201908403D 33 33 0 0 0 0 0 0 0999 V2000 -0.6848 -0.8792 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 3.5760 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 2.4938 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.8061 -1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -1.2350 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.2984 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 1.0029 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 0.0718 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -1.1462 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 1.2368 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.3575 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 -1.9291 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -0.9546 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 1.9576 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 -2.8348 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 2.4332 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -1.3312 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -1.8570 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 -0.5314 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -1.0913 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.5028 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.2249 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 -2.5369 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.8539 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -0.2299 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 1.4538 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 2.6959 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 2.4864 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -3.5764 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -2.2535 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 -3.3686 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 4.3791 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -2.0551 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123979 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 30 14 38 22 35 24 16 39 15 26 18 33 6 7 31 11 37 23 12 13 28 27 34 40 9 3 21 25 5 10 32 36 17 19 20 8 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.28 10 -0.09 11 0.18 13 0.06 14 0.18 16 0.81 17 0.66 2 -0.65 3 -0.57 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.04 7 -0.18 8 -0.04 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 16 anion 3 4 5 17 anion 5 1 6 7 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0001E44B00000001 > <PUBCHEM_MMFF94_ENERGY> 12.4956 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.788 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18334010635892988733 10989021 7 18410295855985945123 116883 192 18339072787548315615 12553582 1 18334581239161932379 13140716 1 18408889507737232801 13955234 65 17908423911480646291 14178000 29 18342177812295455207 14790565 3 17905615393173963833 15342816 4 18408602565610142606 15669948 3 18117558414474307770 16945 1 18120928417397462209 17539 30 18266170643461864261 1813 80 18341621437915832591 19141452 34 18201444640772442003 20388580 30 18340768264216381423 20645477 70 18047742982760755623 20671657 53 18335977666342256387 20871998 22 18339918341801534971 20871999 31 18334576811034429327 21452121 199 18338229470303190112 21501502 16 18337962289283712369 21728266 224 18115853128080651290 22213442 358 18410856555434545066 23114952 82 17752757198292580997 23402539 116 18262513694153985170 23557571 272 18270689649469247822 23559900 14 18196085539837232906 23566358 2 18262224638259284669 2748010 2 18336535084151155185 3057174 1 16965756049184816636 3071541 250 18337114582760884177 7364860 26 18123751117059245913 81228 2 18191596241780902464 > <PUBCHEM_SHAPE_MULTIPOLES> 320.51 7.49 3.52 0.91 1.52 2.26 -0.02 -8.78 -1.38 -1.03 -0.85 0.32 -0.29 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 656.677 > <PUBCHEM_SHAPE_VOLUME> 187.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	A furan fatty acid metabolite. A potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids
CAS number	86879-39-2
PubChem ID	123979
ChEBI ID	41254
FooDB ID
HMDB ID	HMDB0061112

Chemical data

MolDBi data

IUPAC Name	2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Traditional IUPAC Name	2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Formula	C12H16O5
InChI	InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChI Key	WMCQWXZMVIETAO-UHFFFAOYSA-N
Molecular weight	240.2524
Exact mass	240.099773622
SMILES	CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acids and conjugates
Direct Parent	Furanoid fatty acids
Alternative Parents	Furoic acids Furan-3-carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with CMPF

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 CMPF 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 CMPF 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 CMPF 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 CMPF 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 CMPF 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