3,5-DHPPA glucuronide (Compound)

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ID	1673
Name	3,5-DHPPA glucuronide
Synonyms	DHPPA glucuronide; 3-(3,5-Dihydroxyphenyl) propanoic acid glucuronide; 3,5-Dihydroxyphenylpropanoic acid 3-glucuronide
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001673 (3,5-DHPPA glucuronide) 3D Structure for EE001673 (3,5-DHPPA glucuronide) 71316266 -OEChem-10111922283D 43 44 0 1 0 0 0 0 0999 V2000 -2.2571 -0.3963 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 0.8316 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 2.9555 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 2.9342 0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 0.3157 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -2.1806 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -2.2678 -1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -3.1631 1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3994 0.2460 -1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 1.2803 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 1.8020 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3341 1.9589 -0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4432 0.5774 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5462 -0.6477 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5667 0.6417 0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0609 -1.7748 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 0.0858 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.5841 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -0.1768 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -1.1733 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 0.3568 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -1.4359 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -1.9341 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -0.0061 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 0.5863 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 1.7521 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 2.3297 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 0.7790 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.3925 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -1.0061 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 3.0405 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 2.6239 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 0.1271 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 1.5656 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -1.6140 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -0.0044 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 1.4489 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -2.9201 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -2.0295 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -1.0950 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 0.3716 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -3.5479 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3024 0.6276 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 16 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71316266 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 168 115 262 144 52 83 31 287 191 66 319 247 202 298 128 224 51 45 310 321 281 308 124 118 38 147 210 184 136 301 188 133 169 294 123 289 293 119 26 231 271 255 276 295 194 78 183 322 212 229 122 117 96 164 238 243 157 84 36 181 230 323 173 149 246 98 155 110 94 324 223 266 235 9 67 290 240 208 283 284 215 35 288 233 296 172 282 85 311 132 49 125 257 143 244 218 152 141 242 213 251 286 207 176 180 227 82 219 131 275 146 179 306 254 260 47 134 148 89 17 112 93 198 217 201 105 317 153 272 99 42 100 88 111 91 200 195 163 256 239 252 171 313 18 258 232 302 68 221 279 178 104 166 16 142 138 64 274 199 309 61 297 234 305 259 273 182 314 303 32 126 174 226 307 241 44 165 253 48 74 318 71 63 156 75 300 268 22 291 185 285 39 264 58 315 280 120 320 77 316 175 41 19 267 170 65 86 59 90 214 37 135 21 299 80 154 103 186 15 137 1 269 158 76 114 216 34 159 107 55 189 160 106 249 292 196 222 129 190 205 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<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> 9 > <PUBCHEM_CONFORMER_ID> 0440332A00000006 > <PUBCHEM_MMFF94_ENERGY> 65.0856 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.47 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 17458062651610510946 10616163 171 18341324522974810807 10670039 82 18411414025278923606 11315621 246 18343298210153877078 11524674 6 15698000755809537279 11578080 2 17532921702201933061 12107183 9 17617088114991357091 12236239 1 18334294236778010868 12553582 1 18198040651715636599 13540713 5 18191289503653829307 13590594 115 12319459900434469586 13631057 29 18410007780156404867 13760787 19 18339074895944669857 14341114 328 18337104583887095754 14528608 73 18334012800809453260 14767858 380 18260545679777262086 14790565 3 18187373142568688492 14931854 50 18262222413688161199 15183329 4 17845945044027539974 15461852 350 13118289195415438586 15537594 2 18410014321338849347 15629462 23 17202504225002825658 18927931 339 18272369802194622527 19377110 9 18187071837569041416 19427546 20 18335416868663212509 21054139 6 18260827133236963862 21065198 48 18336259042634738403 21267235 1 18341051930169628071 22393880 68 18342731918948007536 2297311 6 18131918169234513669 23081809 10 18186798076670040000 23402539 116 18410572911789520004 23559900 14 17917988373582545448 23566358 27 18119524336875508002 25147074 1 18188479199826649242 335352 9 18341888598863642453 34797466 226 17703794738928236924 34934 24 18263358106172711617 397830 11 13190921860643409844 4340502 62 14707206617928284576 5104073 3 18189893128244474425 5486654 2 18334857237917826434 5758199 1 18260271850010987392 59755656 215 18202005400165630286 > <PUBCHEM_SHAPE_MULTIPOLES> 455.8 15.75 2.74 1.17 19.55 0.22 0.21 -3.72 5.18 -3.4 -0.6 0.71 0.63 -2.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 959.977 > <PUBCHEM_SHAPE_VOLUME> 253.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Glucuronide of DHPPA, an alkylresorcinol metabolite.
Classification	Compounds > Chemical entities > Organic compounds > Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
CAS number
PubChem ID	71316266
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional IUPAC Name	(2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Formula	C15H18O10
InChI	InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
InChI Key	IITQLVPAMWYCDQ-DKBOKBLXSA-N
Molecular weight	358.299
Exact mass	358.08999678
SMILES	O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCC(O)=O)=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Phenolic glycosides
Alternative Parents	O-glucuronides Hexoses O-glycosyl compounds Phenylpropanoic acids Phenol ethers Phenoxy compounds Beta hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Pyrans Dicarboxylic acids and derivatives Secondary alcohols Oxacyclic compounds Polyols Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with 3,5-DHPPA glucuronide

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 3,5-DHPPA glucuronide 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 3,5-DHPPA glucuronide 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 3,5-DHPPA glucuronide 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 3,5-DHPPA glucuronide 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 3,5-DHPPA glucuronide 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