alpha-CEHC sulfate (Compound)

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ID	1648
Name	alpha-CEHC sulfate
Synonyms	alpha-Carboxyethylhydroxychroman sulfate; 2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman sulfate; alpha-2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman sulfate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001648 (alpha-CEHC sulfate) 3D Structure for EE001648 (alpha-CEHC sulfate) 118437350 -OEChem-11292213233D 46 47 0 1 0 0 0 0 0999 V2000 4.6657 -0.0330 0.2392 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 0.0069 -1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.4108 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 2.0244 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 0.2408 2.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 0.6275 1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -1.4762 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.6360 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.0928 -1.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7243 -2.4157 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -2.3202 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -0.7454 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -1.0411 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 0.0327 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -1.2041 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -0.9005 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 1.2158 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 0.5697 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.3418 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 0.2852 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -2.0205 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 2.3505 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 2.6068 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 0.9005 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -2.6480 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -3.2485 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -3.1910 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -2.3603 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.5557 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -0.6587 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 -0.2344 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -1.8996 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -1.5660 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 1.3984 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 0.5279 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -2.7717 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -1.6838 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -2.5017 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.7763 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 2.0510 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.1336 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.6739 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 2.6947 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 3.4826 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 2.2327 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7947 0.4620 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 9 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 4 24 1 0 0 0 0 4 45 1 0 0 0 0 5 24 2 0 0 0 0 6 46 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118437350 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 26 42 36 32 37 40 21 24 4 39 33 41 5 38 11 31 10 12 23 13 28 8 35 9 14 7 19 30 1 25 29 27 22 6 3 17 34 16 15 20 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 11 0.14 13 -0.14 14 0.08 16 -0.14 17 -0.14 18 0.06 19 -0.14 2 -0.36 20 0.08 21 0.14 22 0.14 23 0.14 24 0.66 3 -0.27 4 -0.65 45 0.5 46 0.5 5 -0.57 6 -0.68 7 -0.65 8 -0.65 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 24 anion 4 1 6 7 8 anion 6 13 14 16 17 19 20 rings 6 2 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 10 > <PUBCHEM_CONFORMER_ID> 070F35E600000002 > <PUBCHEM_MMFF94_ENERGY> 71.4209 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.895 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 14563679741397770617 10366900 7 16226589880416071199 10382601 240 18337956662692159323 10674148 151 18270976652812517598 10906281 52 18189340242333265648 11640471 11 18130794447598581907 12236239 1 18272363196603668207 12422481 6 18264491693501028940 12553582 1 18114729487093853968 12633257 1 18410285947712762260 13103583 49 17530978964435857017 13140716 1 18043526316706963472 13583140 156 15936671731744495894 13782708 43 12901533621401536576 14739800 52 17486201516134490624 14787075 74 16805610299424450738 14790565 3 18260553346288896612 14955137 171 18114758074000751828 15209289 33 18335697277818055402 15209294 21 18201998824454590243 15238133 3 18042142989398359773 15475509 8 18270139928284227884 15527383 91 18114185233043784625 1601671 61 18409732846198335240 16945 1 18115845517118514238 1813 80 17894353263426690076 18785283 64 17024045923929252268 19141452 34 18343016709908528470 20261772 1 18408604747078670889 20739085 24 18190470363085028410 21403212 168 18340202986812334513 22182313 1 18118116970475686670 2334 1 17610046133788929374 23559900 14 18190449653892372388 2748010 2 17830142767896322782 2838139 119 15769493140889042873 352729 6 16240398942980209140 3633792 109 18267279076432884453 4325135 7 13912614869928092766 5104073 3 18190451848182577656 6328613 192 18271811258894192032 633830 44 18338802328814566332 7226269 152 17704358757563598480 7495541 125 15285641014709052340 9981440 41 16969971052869779480 > <PUBCHEM_SHAPE_MULTIPOLES> 456.67 10.6 2.5 1.69 1.42 0.21 0.03 2.49 4.84 -0.12 -0.36 -2.07 0.08 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 953.221 > <PUBCHEM_SHAPE_VOLUME> 262.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Sulfate of alpha-CEHC, the major urinary metabolite of alpha-tocopherol that appears in human urine after vitamin E supplementation.
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid
Traditional IUPAC Name	3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-1-benzopyran-2-yl]propanoic acid
Formula	C16H22O7S
InChI	InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)23-24(19,20)21)5-7-16(4,22-15)8-6-13(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20,21)
InChI Key	ZQMMTPNJGWUHCB-UHFFFAOYSA-N
Molecular weight	358.41
Exact mass	358.108624222
SMILES	CC1=C(OS(O)(=O)=O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic sulfuric acids and derivatives
Sub Class	Arylsulfates
Direct Parent	Arylsulfates
Alternative Parents	1-benzopyrans Alkyl aryl ethers Sulfuric acid monoesters Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with alpha-CEHC 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 alpha-CEHC 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 alpha-CEHC 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 alpha-CEHC 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 alpha-CEHC 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 alpha-CEHC 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