Pentadecylic acid (15:0) (Compound)

Go to Compound classification

ID	263
Name	Pentadecylic acid (15:0)
Synonyms	Pentadecanoic acid; Pentadecanoate; FFA(15:0)
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000263 (Pentadecylic acid (15:0)) 3D Structure for EE000263 (Pentadecylic acid (15:0)) 13849 -OEChem-03062314503D 47 46 0 0 0 0 0 0 0999 V2000 8.8677 0.5591 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 -1.4466 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 0.5302 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.3518 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -0.2654 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 0.4882 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.6120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -0.3940 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -0.2412 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 0.4434 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.5819 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 -0.4386 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.2721 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7340 0.3476 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 0.6010 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9777 -0.5277 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7617 -0.2261 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 1.2285 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 1.1387 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -0.9274 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.0734 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.9913 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.8432 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 1.1972 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 1.0785 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 1.3082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.2148 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -0.9688 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 -1.1167 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.9533 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.8350 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 1.1818 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 0.9995 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 1.1889 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 1.2820 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 -0.9832 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -1.1931 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -0.9413 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -0.9122 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 1.0908 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6910 0.9026 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 1.2042 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 1.2684 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9384 -1.2583 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0745 -1.0713 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8743 0.0854 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6929 0.0287 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13849 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 8 2 4 23 6 21 24 30 19 11 29 3 17 5 7 9 13 20 15 31 26 10 25 18 27 12 22 16 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 15 0.06 17 0.66 2 -0.57 47 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion > <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> 0000361900000001 > <PUBCHEM_MMFF94_ENERGY> -1.6517 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18341618131555490281 11638347 137 13542470847917039092 14123256 10 18410012135084165031 14202775 3 18342744022583313303 14251764 18 17917997156953877842 14251764 46 18410856563934763374 14428016 248 12540699197863778031 155225 1 11602542026550099998 18006028 8 17704071793676712024 20621476 8 17821726130765597599 21095086 128 18413106165379496295 21150785 3 18410573985156738897 21315763 28 18341895190383128433 22224240 67 12679460885119389796 232437 2 18343864425004986231 23521765 1 18342176669907546153 23581129 1 18409448089539588801 246663 6 17561366188614115625 28498 318 18408885122691186990 33684 2 18410573985156725899 4325135 7 18408885135718494335 5283156 175 18342740706619510212 59682541 35 11455885875871392207 67123 10 18410856572524691461 8209 1 18410575088958059209 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 35.14 0.89 0.63 11.66 0.09 0 3.85 -4.16 -0.63 -0.01 0.12 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 613.302 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
CAS number	1002-84-2
PubChem ID	13849
ChEBI ID	42504
FooDB ID	FDB010033
HMDB ID	HMDB0000826

Chemical data

MolDBi data

IUPAC Name	pentadecanoic acid
Traditional IUPAC Name	pentadecanoic acid
Formula	C15H30O2
InChI	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChI Key	WQEPLUUGTLDZJY-UHFFFAOYSA-N
Molecular weight	242.3975
Exact mass	242.224580204
SMILES	CCCCCCCCCCCCCCC(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 Pentadecylic acid (15:0)

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 Pentadecylic acid (15:0) 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 Pentadecylic acid (15:0) 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 Pentadecylic acid (15:0) 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 Pentadecylic acid (15:0) 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 Pentadecylic acid (15:0) 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