Caffeoyl sulfate (Compound)

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ID	1687
Name	Caffeoyl sulfate
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001687 (Caffeoyl sulfate) 3D Structure for EE001687 (Caffeoyl sulfate) 137527249 -OEChem-11292213253D 25 25 0 0 0 0 0 0 0999 V2000 4.7017 0.2394 -0.0971 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 -1.5642 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 1.1501 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 0.4673 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -1.6762 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 1.6771 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -0.7518 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 0.0637 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 -0.2013 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.1134 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 1.1606 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 -0.6638 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 0.6981 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 1.6103 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -0.6770 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 0.0904 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.5094 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -2.1764 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 1.9043 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 -1.7334 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 2.6735 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 1.1415 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -2.4577 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 2.1178 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 1.7433 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137527249 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 50 3 17 48 8 46 21 47 4 49 2 15 11 26 12 9 43 6 38 41 16 44 5 27 29 10 30 28 45 18 20 14 24 40 35 7 37 36 19 13 32 25 22 39 23 34 31 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.67 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.18 16 -0.14 17 0.71 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 25 0.5 3 -0.53 4 -0.33 5 -0.57 6 -0.68 7 -0.65 8 -0.65 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 donor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 6 7 8 anion 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 08327FD100000001 > <PUBCHEM_MMFF94_ENERGY> 34.8023 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.659 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18260828172787763733 10912923 1 18114177540646224314 11287383 113 17989204867363929794 12107183 9 17615401459384640696 12236239 1 18114179739506020659 12390115 104 17843977936137537913 13167823 11 18411416181205085734 13533116 47 16805595929096706080 13897977 58 18411420613906357573 14123238 8 17821728338257494314 14251718 22 18342176691129207590 14251764 18 18040711477394286434 14528608 73 18335706065711429452 17834072 33 18408886235013967534 19489759 90 18409445882037162153 200 152 18273214213997220115 20281389 69 17821726105259947389 20300324 65 18413390951559538905 20645477 56 18409730630333015521 20645477 70 17203057296668914862 21267235 1 18339085986236225035 2297311 6 18059866068591535181 23402539 116 18410568496589467991 23402655 69 18412825759263910935 23557571 272 18202012018288376405 23559900 14 18272364265475369136 245318 6 17026300000456056308 300161 21 18261386724578349931 34797466 226 17702958057555082052 3545911 37 18410577253647950175 4214541 1 18411982442593616329 42788 4 18409730672881638430 474 4 17604435218668123724 4990 188 18131077004727852574 5104073 3 18339361868495675731 542803 24 17749108893856829158 77779 3 18411983529109708862 90127 26 18334588940517763528 > <PUBCHEM_SHAPE_MULTIPOLES> 312.62 13.6 1.52 0.76 7.57 0.1 0.04 2.02 -1.3 -0.78 -0.07 0.74 -0.02 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.669 > <PUBCHEM_SHAPE_VOLUME> 179.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	sulfo (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Traditional IUPAC Name	sulfo (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula	C9H8O7S
InChI	InChI=1S/C9H8O7S/c10-7-3-1-6(5-8(7)11)2-4-9(12)16-17(13,14)15/h1-5,10-11H,(H,13,14,15)/b4-2+
InChI Key	WBSFQMZQIOTZPA-DUXPYHPUSA-N
Molecular weight	260.22
Exact mass	259.999073772
SMILES	OC1=CC=C(\C=C\C(=O)OS(O)(=O)=O)C=C1O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Sub Class	Hydroxycinnamic acids and derivatives
Direct Parent	Coumaric acids and derivatives
Alternative Parents	Styrenes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfuric acid monoesters Carboxylic acid salts Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Caffeoyl 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 Caffeoyl 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 Caffeoyl 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 Caffeoyl 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 Caffeoyl 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 Caffeoyl 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