3,5-DHPPA (Compound)

Go to Compound classification

ID	92
Name	3,5-DHPPA
Synonyms	DHPPA; 3,5-Dihydroxyphenylpropanoic acid; 3-(3,5-Dihydroxyphenyl)-1-propanoic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000092 (3,5-DHPPA) 3D Structure for EE000092 (3,5-DHPPA) 161525 -OEChem-10111922283D 23 23 0 0 0 0 0 0 0999 V2000 2.9189 2.3929 -0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -2.3805 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 -0.0437 -1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 0.0500 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.0103 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -0.0045 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -0.0223 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -1.2097 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.2061 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 1.2115 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 -1.2044 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 0.0063 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 0.0085 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -0.8771 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 0.8628 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 0.8523 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -0.9280 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -2.1569 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 2.1456 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 0.0178 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 3.1237 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -2.1897 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 -0.0359 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 161525 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 4 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 0.08 11 0.08 12 -0.15 13 0.66 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.45 22 0.45 23 0.5 3 -0.65 4 -0.57 5 0.14 6 -0.14 7 0.06 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 10 > <PUBCHEM_CONFORMER_ID> 000276F500000001 > <PUBCHEM_MMFF94_ENERGY> 24.4885 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18187362142866955061 10980938 120 18412542141114538660 11031198 65 18335990868828975380 11471102 20 18409446990270645172 13380535 21 18337399364757158043 13380535 76 18263924500526166298 14251717 144 18412258432712662151 14576447 43 18130497634718923815 15219456 202 18187370977440375987 15442244 35 18197222438253227689 15477762 27 18340767057341049302 16945 1 18338529590154626970 18186145 218 17749111054526059601 19026448 4 17967253100746515787 19026448 5 17988926669658262497 19422 9 18131351904035747279 20279233 1 17603863416818481003 20606313 2 18407757045188608388 20645477 70 18410005516608569143 20671657 53 18267027146109220110 20820808 20 18341050843110366224 20871998 22 17983863285453063430 21499 59 18194401314934040740 21501925 9 18339634539063566666 21639500 275 18339918324353004001 21730867 7 18334011700606696591 22096605 113 18338515347521067801 221490 88 18336273430348516154 2255824 54 18412266121004977686 22943178 12 18040157331554330515 23402655 69 18411978049016405941 23557571 272 17312827108525550069 25 1 18337113478991400696 2748010 2 18050024473656250368 3071541 37 18334866047618229148 522135 26 18412825772533869711 581208 293 18412257367602879752 7364860 26 18342457041394114456 77492 1 17775574126047635761 81539 233 18188209917982204788 > <PUBCHEM_SHAPE_MULTIPOLES> 244.06 7.11 1.77 0.84 7.85 0.01 0 -0.01 1.15 -2.74 0.12 0.69 0 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 505.125 > <PUBCHEM_SHAPE_VOLUME> 139.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of alkylresorcinol.
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Phenylpropanoic acids
CAS number	26539-01-5
PubChem ID	161525
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3-(3,5-dihydroxyphenyl)propanoic acid
Traditional IUPAC Name	3-(3,5-dihydroxyphenyl)propanoic acid
Formula	C9H10O4
InChI	InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
InChI Key	ITPFIKQWNDGDLG-UHFFFAOYSA-N
Molecular weight	182.175
Exact mass	182.057908802
SMILES	OC(=O)CCC1=CC(O)=CC(O)=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Sub Class	Not Available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Resorcinols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with 3,5-DHPPA

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 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 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 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 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 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