trans,trans-Muconic acid (Compound)

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ID	1372
Name	trans,trans-Muconic acid
Synonyms	t,t'-Muconic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001372 (trans,trans-Muconic acid) 3D Structure for EE001372 (trans,trans-Muconic acid) 5280518 -OEChem-09032121153D 16 15 0 0 0 0 0 0 0999 V2000 -2.8676 -1.2214 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -1.2220 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 1.0418 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 1.0408 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 0.0594 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 0.0609 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.0591 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.0611 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.0601 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.0601 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.0592 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.0625 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0584 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 0.0627 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 -1.2768 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.2787 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280518 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.71 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050930600000001 > <PUBCHEM_MMFF94_ENERGY> 29.6291 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 14996284729686192349 12897270 3 15719386213798521270 12932764 1 18411689993748669541 14325111 11 18410855468718122370 14390081 3 16515675633052479516 15310529 11 18272931639361214604 190213 19 18410851066376702432 19422 9 18410576188469836391 20711983 171 18201723924914943909 3248919 1 18338502097462407586 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 5.4 0.99 0.99 0 0.11 0 -0.03 0 0 0 0 -0.05 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 357.949 > <PUBCHEM_SHAPE_VOLUME> 108.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of benzene.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
CAS number	3588-17-8
PubChem ID	5356793
ChEBI ID	27036
FooDB ID	FDB022974
HMDB ID	HMDB0002349

Chemical data

MolDBi data

IUPAC Name	(2Z,4Z)-hexa-2,4-dienedioic acid
Traditional IUPAC Name	muconic acid
Formula	C6H6O4
InChI	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
InChI Key	TXXHDPDFNKHHGW-ZPUQHVIOSA-N
Molecular weight	142.1094
Exact mass	142.02660868
SMILES	OC(=O)\C=C\C=C\C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acids and conjugates
Direct Parent	Medium-chain fatty acids
Alternative Parents	Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with trans,trans-Muconic acid

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 trans,trans-Muconic acid 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 trans,trans-Muconic acid 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 trans,trans-Muconic acid 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 trans,trans-Muconic acid 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 trans,trans-Muconic acid 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