Tridecylic acid (13:0) (Compound)

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ID	1817
Name	Tridecylic acid (13:0)
Synonyms	Tridecanoic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001817 (Tridecylic acid (13:0)) 3D Structure for EE001817 (Tridecylic acid (13:0)) 12530 -OEChem-02282313103D 41 40 0 0 0 0 0 0 0999 V2000 -7.6096 0.6217 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 -1.4141 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.3559 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 0.4859 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.5279 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.3973 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -0.2650 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.4453 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 0.6200 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -0.3908 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -0.2276 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 0.3992 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 0.6255 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7200 -0.4802 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.1946 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.9527 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -1.0582 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.1739 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 1.0988 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 1.2242 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.1385 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -0.9973 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -1.0968 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -0.8909 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -0.9467 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 1.1363 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 1.0619 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.2759 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 1.2645 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -1.0921 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -1.0040 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -0.8644 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 -0.9043 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 1.0317 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5639 1.0721 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 1.2477 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 1.2789 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8018 -1.1032 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6878 -1.1384 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6214 0.1366 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4483 0.1145 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12530 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 31 34 27 32 47 28 58 24 7 36 5 14 33 49 35 50 60 21 3 20 52 43 13 11 15 12 2 59 41 16 40 56 9 39 23 29 4 6 8 22 26 57 37 55 18 10 19 54 25 44 38 30 17 42 53 51 45 48 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 13 0.06 15 0.66 2 -0.57 41 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000030F200000001 > <PUBCHEM_MMFF94_ENERGY> -1.0064 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18272655654059655297 12091667 2 17458063760070853765 13533116 47 16950833731350483800 13885169 127 18409730629768727457 13964095 4 8070029965003270071 14123256 10 18410575080378661128 14251764 18 18113334202617254618 14251764 46 18411136930815179919 14729087 3 9727639392945335331 17834076 25 18410575088973902972 18006028 8 14996282522262789782 21315763 28 18407759236023018404 22224240 67 18114179753045238890 23035841 295 18261110781182003923 23521765 1 18341894091256096212 246663 6 17894915122600809842 33532 11 18260827060797753922 33684 2 18410573976566791304 42788 4 18410575089258876021 59682541 35 18343299306034772722 8209 1 18335139791527108836 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 27.02 0.89 0.61 10.23 0.09 0 2.41 -1.76 -0.62 0 0.1 0 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 537.324 > <PUBCHEM_SHAPE_VOLUME> 190.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
CAS number	638-53-9
PubChem ID	12530
ChEBI ID	45919
FooDB ID	FDB010409
HMDB ID	HMDB0000910

Chemical data

MolDBi data

IUPAC Name	tridecanoic acid
Traditional IUPAC Name	tridecanoic acid
Formula	C13H26O2
InChI	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
InChI Key	SZHOJFHSIKHZHA-UHFFFAOYSA-N
Molecular weight	214.3443
Exact mass	214.193280076
SMILES	CCCCCCCCCCCCC(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acids and conjugates
Direct Parent	Long-chain fatty acids
Alternative Parents	Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Tridecylic acid (13:0)

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 Tridecylic acid (13:0) 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 Tridecylic acid (13:0) 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 Tridecylic acid (13:0) 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 Tridecylic acid (13:0) 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 Tridecylic acid (13:0) 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