Suberic acid (Compound)

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ID	2140
Name	Suberic acid
Synonyms	1,6-Hexanedicarboxylic acid; 1,8-Octanedioic acid; Octanedioic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002140 (Suberic acid) 3D Structure for EE002140 (Suberic acid) 10457 -OEChem-09232116113D 26 25 0 0 0 0 0 0 0999 V2000 -5.5447 -0.7580 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 0.7363 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 1.2833 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -1.2915 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.4497 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.4665 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 0.2606 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.2397 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -0.6971 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.6960 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 0.0621 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.0688 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.1014 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -1.1092 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 1.0858 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.1573 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 0.8782 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 0.9528 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.8890 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.9064 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.2963 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -1.3640 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.3396 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 1.3225 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -0.2546 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 0.2221 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10457 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 13 17 50 20 49 7 6 43 16 19 35 37 34 8 4 41 10 45 31 42 9 53 12 52 3 36 32 11 47 22 29 15 38 14 28 26 33 48 2 18 39 30 24 21 25 5 40 44 46 23 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 10 0.06 11 0.66 12 0.66 2 -0.65 25 0.5 26 0.5 3 -0.57 4 -0.57 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 11 anion 3 2 4 12 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000028D900000001 > <PUBCHEM_MMFF94_ENERGY> 5.819 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 14123238 8 18410855468723371212 1420 363 17894919542196153683 14251718 22 18410855485929633691 15242433 33 18412826897868347694 15501527 16 18339645547418414313 17834072 33 18343581871300244886 17834076 25 18410012147605108994 187816 3 15841555184349649219 20645477 70 18340207389201811990 20719005 15 18410855464428403843 20767249 13 15626223515540198054 22485316 2 18413669123590536230 23402539 116 18273208695106845181 366044 4 18259984889886545955 42788 4 18410856564161623172 522135 26 18407760331387034066 57483677 66 18412823599043502359 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 13.67 1.02 0.58 0.15 0 0 0.06 0.16 -0.01 0 0 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 416.072 > <PUBCHEM_SHAPE_VOLUME> 139.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
CAS number	505-48-6
PubChem ID	10457
ChEBI ID	9300
FooDB ID	FDB003340
HMDB ID	HMDB0000893

Chemical data

MolDBi data

IUPAC Name	octanedioic acid
Traditional IUPAC Name	suberic acid
Formula	C8H14O4
InChI	InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChI Key	TYFQFVWCELRYAO-UHFFFAOYSA-N
Molecular weight	174.1944
Exact mass	174.089208936
SMILES	OC(=O)CCCCCCC(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	Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Suberic 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 Suberic 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 Suberic 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 Suberic 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 Suberic 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 Suberic 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