p-Coumaric acid sulfate (Compound)

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ID	1746
Name	p-Coumaric acid sulfate
Synonyms	p-Coumaric acid 4-sulfate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001746 (p-Coumaric acid sulfate) 3D Structure for EE001746 (p-Coumaric acid sulfate) 6070438 -OEChem-11292215433D 24 24 0 0 0 0 0 0 0999 V2000 3.9447 0.3275 -0.4280 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.2056 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 0.1501 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -0.5632 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 1.7502 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 1.4596 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -0.8207 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.4695 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.2919 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 0.7104 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -1.5607 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 0.7993 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -1.4718 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.5623 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 0.4884 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 0.2601 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.5778 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -2.4884 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 1.7192 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -2.3263 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -1.5728 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 1.5187 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 0.4851 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 1.3639 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 23 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6070438 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 4 3 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.14 16 0.71 17 0.15 18 0.15 19 0.15 2 -0.27 20 0.15 21 0.15 22 0.15 23 0.5 24 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 16 anion 4 1 3 4 5 anion 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 005CA0A600000001 > <PUBCHEM_MMFF94_ENERGY> 37.309 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 11098152075345644700 11401426 45 18131628997850313098 11796584 16 13614240391072141869 12251169 10 10665232561695368690 12670543 26 18129948883811039518 13760787 19 17967529090528237747 14251718 22 18272369806315548615 14911166 2 18130787875549584690 14993402 34 18341896302758091464 15048467 5 18040715865806617733 17834072 33 18334292098005623271 187816 3 17917714608240624482 200 152 15626508280493675019 20645477 70 17346608430684099926 20871999 31 18200307865475805583 212847 35 17603588539027731060 21637258 2 13901909956121700668 22713019 99 16988569000132438454 22854114 59 13767923516157578833 231179 274 18040995128838046197 23402539 116 18271801345998227486 23402655 69 18272081653086724721 23559900 14 18411985732945364114 26918003 58 8502654818533431399 3060560 45 17131827660002228606 3071541 37 18337953389647465874 3759504 43 18187928421283309603 4047638 21 16370445544734103810 42 15 10303815380105189561 465052 167 10087637126161223472 4990 188 17989489623400333511 5374978 207 11458420249978288934 > <PUBCHEM_SHAPE_MULTIPOLES> 297.91 11.33 1.36 0.92 5.69 0.01 -0.09 -2.92 -3.18 0.06 -0.09 -0.66 -0.03 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.395 > <PUBCHEM_SHAPE_VOLUME> 171.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional IUPAC Name	(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
Formula	C9H8O6S
InChI	InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
InChI Key	OYDCCWNLILCHDJ-ZZXKWVIFSA-N
Molecular weight	244.22
Exact mass	244.004159152
SMILES	OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Sub Class	Cinnamic acids
Direct Parent	Cinnamic acids
Alternative Parents	Phenylsulfates Styrenes Phenoxy compounds Sulfuric acid monoesters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with p-Coumaric acid sulfate

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 p-Coumaric acid sulfate 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 p-Coumaric acid sulfate 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 p-Coumaric acid sulfate 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 p-Coumaric acid sulfate 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 p-Coumaric acid sulfate 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