3-Hydroxy-3-(methyl-sulphinyl)propanoic acid (Compound)

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ID	1732
Name	3-Hydroxy-3-(methyl-sulphinyl)propanoic acid
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001732 (3-Hydroxy-3-(methyl-sulphinyl)propanoic acid) 3D Structure for EE001732 (3-Hydroxy-3-(methyl-sulphinyl)propanoic acid) 129850041 -OEChem-11292213273D 17 16 0 1 0 0 0 0 0999 V2000 2.0363 0.4822 0.4013 S 0 0 1 0 0 0 0 0 0 0 0 0 0.4479 -1.6474 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 1.7077 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 0.8616 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.8019 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -0.3344 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7622 0.4327 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -0.7690 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 0.0685 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.4357 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 0.2694 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.5060 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -0.4033 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.9408 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 -1.6992 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -1.5646 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 0.6410 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 129850041 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 61 39 71 3 40 57 2 70 32 27 31 67 20 10 26 54 44 58 42 69 60 6 19 15 48 65 18 59 51 66 50 14 63 22 34 43 13 5 55 25 8 9 47 41 33 45 11 68 21 16 56 28 46 17 12 4 24 7 29 23 52 37 49 62 53 64 30 35 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 0.11 16 0.4 17 0.5 2 -0.68 3 -0.5 4 -0.65 5 -0.57 6 0.47 7 0.06 8 0.19 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 07BD5AB900000001 > <PUBCHEM_MMFF94_ENERGY> 7.1499 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.507 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 15213024864374340173 11062470 55 14476956762014767378 12897270 3 18335130994990942589 12932741 1 17530971323155838800 12932764 1 16805598183316271363 14325111 11 18411138069066013400 14390081 3 18410852178968599425 20653085 51 18410301323495195761 21040471 1 18265331883888838840 23235685 24 17894635833250756489 23552423 10 18413103961412504871 3248919 1 18337943597110916258 5084963 1 18342454842006965992 9939556 21 18273495671503930869 > <PUBCHEM_SHAPE_MULTIPOLES> 165.59 4.74 1.35 0.8 0.58 0.04 0.02 0.39 0.62 -0.54 0.04 0.04 -0.05 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 293.625 > <PUBCHEM_SHAPE_VOLUME> 108.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3-hydroxy-3-methanesulfinylpropanoic acid
Traditional IUPAC Name	3-hydroxy-3-methanesulfinylpropanoic acid
Formula	C4H8O4S
InChI	InChI=1S/C4H8O4S/c1-9(8)4(7)2-3(5)6/h4,7H,2H2,1H3,(H,5,6)
InChI Key	OKIPSXZZZGLOFG-UHFFFAOYSA-N
Molecular weight	152.16
Exact mass	152.014329912
SMILES	CS(=O)C(O)CC(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Hydroxy acids and derivatives
Sub Class	Beta hydroxy acids and derivatives
Direct Parent	Beta hydroxy acids and derivatives
Alternative Parents	Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with 3-Hydroxy-3-(methyl-sulphinyl)propanoic acid

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-Hydroxy-3-(methyl-sulphinyl)propanoic acid 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-Hydroxy-3-(methyl-sulphinyl)propanoic acid 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-Hydroxy-3-(methyl-sulphinyl)propanoic acid 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-Hydroxy-3-(methyl-sulphinyl)propanoic acid 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-Hydroxy-3-(methyl-sulphinyl)propanoic acid 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