Hexadecanol (Compound)

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ID	2504
Name	Hexadecanol
Synonyms	Hexadecan-1-ol; Palmityl alcohol; Cetyl alcohol
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002504 (Hexadecanol) 3D Structure for EE002504 (Hexadecanol) 2682 -OEChem-03122000243D 51 50 0 0 0 0 0 0 0999 V2000 10.0552 -0.4067 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.3800 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 0.4825 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.4372 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -0.3373 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -0.4239 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.4694 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 0.4435 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -0.3550 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -0.4135 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 0.4492 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 0.4510 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 -0.4264 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -0.4067 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9397 0.4235 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 0.4353 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1889 -0.4420 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -0.9852 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -1.0812 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 1.1557 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.1170 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 1.1075 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.0757 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.9694 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -1.0208 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.0498 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -1.0992 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 1.1202 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 1.1341 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 1.0527 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.1352 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0754 -0.9775 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -1.0471 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -1.0053 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -1.1215 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 1.1009 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 1.1061 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 1.1710 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 1.0283 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 -1.0316 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -1.1216 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 -1.0105 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 -1.1240 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 1.1041 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9030 1.0425 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 1.0195 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9724 1.1218 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1741 -1.1104 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2733 -1.0531 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0828 0.1857 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 0.1705 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2682 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 48 30 20 17 19 14 6 40 49 13 41 37 28 23 32 31 45 10 33 8 7 50 5 38 12 35 47 15 11 3 22 36 34 18 43 2 52 46 29 24 21 25 51 39 26 44 9 16 27 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 16 0.28 51 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 17 hydrophobe > <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> 00000A7A00000001 > <PUBCHEM_MMFF94_ENERGY> -2.3052 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855455843757021 14251764 46 18410573985151464135 14251920 1 18411138030326840179 15510794 2 18409735057848744443 232437 2 18343864424846737159 23521765 1 18341895190345685353 23581129 1 18409448089539575815 246663 6 16415481557844792833 33684 2 18410855460128161795 4325135 7 18410856559645084068 67123 10 18410573993741385733 8209 1 18410575088958052712 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 38.44 0.79 0.62 1.31 0.01 0 -1.95 3.47 0.05 0 0.06 0 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 612.481 > <PUBCHEM_SHAPE_VOLUME> 223.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
CAS number	36653-82-4
PubChem ID	2682
ChEBI ID	16125
FooDB ID	FDB003051
HMDB ID	HMDB0003424

Chemical data

MolDBi data

IUPAC Name	hexadecan-1-ol
Traditional IUPAC Name	cetyl alcohol
Formula	C16H34O
InChI	InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChI Key	BXWNKGSJHAJOGX-UHFFFAOYSA-N
Molecular weight	242.4406
Exact mass	242.26096571
SMILES	CCCCCCCCCCCCCCCCO

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty alcohols
Direct Parent	Long-chain fatty alcohols
Alternative Parents	Primary alcohols Hydrocarbon derivatives

Publications with Hexadecanol

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 Hexadecanol 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 Hexadecanol 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 Hexadecanol 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 Hexadecanol 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 Hexadecanol 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