3,4-Dihydroxy-trans-stilbene (Compound)

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ID	2455
Name	3,4-Dihydroxy-trans-stilbene
Synonyms	Stilbene-3,4-diol
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002455 (3,4-Dihydroxy-trans-stilbene) 3D Structure for EE002455 (3,4-Dihydroxy-trans-stilbene) 10176710 -OEChem-12292200443D 28 29 0 0 0 0 0 0 0999 V2000 4.4051 1.8020 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -0.7706 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 0.0871 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.2354 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.3879 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 1.0968 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -1.2002 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -0.5297 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 0.8113 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -0.4798 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.4856 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 0.9604 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -1.1491 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 1.2426 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 -0.8667 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 0.3290 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 1.4456 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 2.1058 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -2.0077 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -1.5803 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -2.4943 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 1.6920 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -2.0858 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 2.1711 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -1.5778 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 0.5482 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 1.4278 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -1.7108 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10176710 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 0.03 4 0.03 5 -0.18 6 -0.15 7 -0.15 8 -0.18 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 6 3 6 7 9 10 11 rings 6 4 12 13 14 15 16 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> 10 > <PUBCHEM_CONFORMER_ID> 009B48C600000003 > <PUBCHEM_MMFF94_ENERGY> 47.6243 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18334009476589337741 10595046 47 18412543240852785919 10616163 171 18343581884602690471 10680689 15 16515402971902528543 10912923 1 18413107260311144955 11287383 113 17822295720833397699 11471102 20 18333449859213799500 12107183 9 17691689983019929339 12236239 1 18343582936441617234 13167823 11 18413106160747068247 13760787 19 18343021111938601559 14528608 73 18410858801897775876 15196674 1 18410856581125182057 15242433 33 18412544318953069183 17834072 33 18412825806603535775 18186145 218 17603583032204391746 19489759 90 16917348109079372707 200 152 18343299275716897627 20279233 1 16081088177806636275 20300324 65 18201719578993219497 20612939 158 18259990383666396348 20645477 70 18408603634888044942 21267235 1 18411708668266706418 212847 35 18343021094880155696 22646028 1 18342173375725593927 23402539 116 18131626773442434149 23402655 69 18411701010550851958 23559900 14 18130498721129229000 29717793 49 18131069311808208500 300161 21 18411974763324031337 34797466 226 16916794049202384412 3545911 37 18410013234690777315 42 15 18410575067493765743 4214541 1 18412825764028519521 42788 4 18410573985420495983 474 4 17968661647797841124 4990 188 17988933266469592590 5104073 3 18410011060994240795 522135 26 18333731308389064338 542803 24 18342459244438050093 573450 72 18273208673726889211 7495541 125 17489300931805964347 77779 3 18411138030659201515 8272917 22 18340491062568717038 9709674 26 18413114948208321703 9971528 1 18040154028656057700 9981440 41 17401199470270699688 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 12.38 1.49 0.72 2.42 0.12 0 0.53 0.57 -0.59 0.02 0.18 0 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.036 > <PUBCHEM_SHAPE_VOLUME> 174.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Stilbenes
CAS number
PubChem ID	10176710
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	4-[(E)-2-phenylethenyl]benzene-1,2-diol
Traditional IUPAC Name	4-[(E)-2-phenylethenyl]benzene-1,2-diol
Formula	C14H12O2
InChI	InChI=1S/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
InChI Key	MLQDDSFDIGRHMD-VOTSOKGWSA-N
Molecular weight	212.248
Exact mass	212.083729626
SMILES	OC1=C(O)C=C(\C=C\C2=CC=CC=C2)C=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Stilbenes
Sub Class	Not Available
Direct Parent	Stilbenes
Alternative Parents	Styrenes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives

Publications with 3,4-Dihydroxy-trans-stilbene

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 3,4-Dihydroxy-trans-stilbene 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 3,4-Dihydroxy-trans-stilbene 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 3,4-Dihydroxy-trans-stilbene 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 3,4-Dihydroxy-trans-stilbene 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 3,4-Dihydroxy-trans-stilbene 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