3,5-DHPPTA sulfate (Compound)

Go to Compound classification

ID	1720
Name	3,5-DHPPTA sulfate
Synonyms	5-(3,5-Dihydroxyphenyl) pentanoic acid sulfate; 3,5-DHPPTA sulfate; 3,5-DHPPTA 3-sulfate; DHPPTA sulfate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001720 (3,5-DHPPTA sulfate) 3D Structure for EE001720 (3,5-DHPPTA sulfate) 156960871 -OEChem-11292213263D 33 33 0 0 0 0 0 0 0999 V2000 -3.2400 -2.1343 -0.1555 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 -0.6773 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 3.7068 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -1.1738 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3795 0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -2.7624 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -1.9182 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -2.9674 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 0.3452 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.9502 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 0.1149 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 1.1492 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -0.4530 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 0.1318 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 2.3505 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 0.3156 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 2.5344 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 1.5169 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -0.6495 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.0116 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -0.6075 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 0.3032 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 1.9111 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.5717 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 1.0618 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 0.2327 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -1.4232 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -0.7973 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 3.1425 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 1.6597 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 4.2962 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -1.3041 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -3.6528 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 16 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960871 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 47 49 147 136 4 155 153 11 108 39 85 129 8 55 3 156 88 86 125 10 27 144 51 14 60 130 162 42 105 151 158 160 52 45 94 71 25 107 97 82 41 159 157 114 128 15 62 79 95 23 65 9 115 35 119 99 126 104 37 127 28 113 134 143 121 34 77 102 6 59 31 111 81 2 100 112 145 64 50 46 21 48 5 89 146 161 93 13 56 96 61 120 109 53 72 26 17 84 74 30 40 67 16 106 154 87 83 18 150 138 132 32 78 165 43 12 7 58 80 54 103 63 116 66 133 149 22 70 69 38 57 90 163 124 118 29 152 75 36 139 24 19 98 142 117 92 20 110 76 137 141 164 68 140 122 148 135 91 33 123 73 101 131 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 10 0.14 12 -0.14 13 0.06 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.66 2 -0.27 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.68 7 -0.65 8 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 19 anion 4 1 6 7 8 anion 4 9 10 11 13 hydrophobe 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095B086700000001 > <PUBCHEM_MMFF94_ENERGY> 33.4357 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.863 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 57 18271248317276893531 11046707 91 18342177786467142010 11056379 131 18337395946216229068 11069576 57 16903537448323801471 11524674 6 17275102791113940103 11809386 21 18261105253860034658 12553582 1 18261383503458601027 12757275 245 18409731750765475040 12788726 201 18260819389358188851 12916754 54 18342741849028511944 13257819 37 18116700817359995189 14251751 18 18342177778420571716 14251751 93 18410291372462315070 14508225 48 18335973277102172533 15042514 8 18410015451105158609 167882 2 17541652816880073333 17539 30 18409439289679536037 17780758 139 17346606265735694106 17870717 6 18340774736858417804 18643901 69 18271537437021312047 18927931 339 18408893931669377350 19489759 90 18261112925051257680 20374829 77 18411699919513198771 20693207 138 18273213118981383784 21033648 144 15213886912103953134 21065201 7 18411410684216230880 21307412 95 18339918333692564679 21426921 1 18408603630271252736 21728266 224 18261663806077979794 23402539 116 17894914005962177328 23559900 14 18340758304393229992 23590187 135 18272369802268702578 25122255 55 17916881114751776174 44062 13 18339643348093984660 531348 171 18190464844727409858 57262259 84 18335692880304463565 633830 44 16589164718995900352 7970288 3 18194681690283806571 > <PUBCHEM_SHAPE_MULTIPOLES> 353.78 12.04 3.39 1.04 24.7 0.33 -0.09 -8.03 -2.14 -6.23 -0.84 0.22 -0.09 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.673 > <PUBCHEM_SHAPE_VOLUME> 208.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Sulfate of DHPPTA, an alkylresorcinol metabolite.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Sulfated fatty acids
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid
Traditional IUPAC Name	5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid
Formula	C11H14O7S
InChI	InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
InChI Key	GXGQOCNOANVHKV-UHFFFAOYSA-N
Molecular weight	290.29
Exact mass	290.046023965
SMILES	OC(=O)CCCCC1=CC(OS(O)(=O)=O)=CC(O)=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acids and conjugates
Direct Parent	Sulfated fatty acids
Alternative Parents	Phenylsulfates Phenoxy compounds Medium-chain fatty acids Hydroxy fatty acids 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfuric acid monoesters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with 3,5-DHPPTA 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 3,5-DHPPTA 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 3,5-DHPPTA 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 3,5-DHPPTA 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 3,5-DHPPTA 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 3,5-DHPPTA 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