Palmitelaidic acid (trans-16:1n-7) (Compound)

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ID	302
Name	Palmitelaidic acid (trans-16:1n-7)
Synonyms	trans-9-Hexadecenoic acid; trans-Palmitoleic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000302 (Palmitelaidic acid (trans-16:1n-7)) 3D Structure for EE000302 (Palmitelaidic acid (trans-16:1n-7)) 5282745 -OEChem-09042100313D 48 47 0 0 0 0 0 0 0999 V2000 -4.0524 1.2157 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.3133 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1550 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -2.6209 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.1869 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.6272 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -2.7450 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -2.1231 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.9784 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 2.1309 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.1779 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 0.9649 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.4323 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 3.1237 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.1535 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.3487 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 4.3110 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.1769 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -1.9311 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -1.2169 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.7954 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -3.5844 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -3.3788 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -4.1386 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.6766 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -1.4259 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -2.6995 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -3.5100 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -3.0722 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -2.3410 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 1.8409 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.0798 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 2.2276 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 3.0599 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.2771 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 4.0914 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.1687 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 0.9148 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.3810 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 3.0718 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.2023 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.9971 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.5635 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.4043 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 4.3685 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 4.2180 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 5.2489 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 2.0733 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 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 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282745 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 39 37 44 19 12 13 28 36 31 8 30 47 6 16 14 9 24 17 27 5 21 45 38 35 46 34 11 33 10 22 18 20 3 4 23 32 7 41 26 40 43 25 29 42 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 13 -0.29 15 0.06 16 -0.29 18 0.66 2 -0.57 39 0.15 44 0.15 48 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 10 12 16 hydrophobe 3 9 11 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509BB900000001 > <PUBCHEM_MMFF94_ENERGY> 0.2879 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18342468053242089593 12038231 1 18122343471587380580 14466204 15 18266732674767050904 14940714 1 9336523323956651749 16760501 71 18339654395130068315 17093844 170 18411692206263807032 19930381 70 17689712382688027495 20567600 299 18270677696364071512 20621476 13 18337950198544319436 20621476 7 18339371746804157961 3014063 31 18410854317978156060 338550 245 18263653852956813204 474 4 18410571833494921898 6433294 58 18339640036500587264 653340 110 18268983211929299872 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 9.45 5.7 0.77 4.82 3.85 -0.09 -1.35 -0.35 -1.39 0.31 0.39 0.04 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.171 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	The trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
CAS number	10030-73-6
PubChem ID	5282745
ChEBI ID	59265
FooDB ID	FDB028947
HMDB ID	HMDB0012328

Chemical data

MolDBi data

IUPAC Name	(9E)-hexadec-9-enoic acid
Traditional IUPAC Name	trans-palmitoleic acid
Formula	C16H30O2
InChI	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
InChI Key	SECPZKHBENQXJG-BQYQJAHWSA-N
Molecular weight	254.4082
Exact mass	254.224580204
SMILES	CCCCCC\C=C\CCCCCCCC(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	Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Palmitelaidic acid (trans-16:1n-7)

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 Palmitelaidic acid (trans-16:1n-7) 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 Palmitelaidic acid (trans-16:1n-7) 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 Palmitelaidic acid (trans-16:1n-7) 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 Palmitelaidic acid (trans-16:1n-7) 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 Palmitelaidic acid (trans-16:1n-7) 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