Threonic acid (Compound)

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ID	1613
Name	Threonic acid
Synonyms	L-Threonic acid; Threonate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001613 (Threonic acid) 3D Structure for EE001613 (Threonic acid) 5460407 -OEChem-09232116163D 17 16 0 1 0 0 0 0 0999 V2000 -1.1273 -1.3404 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 1.7974 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 0.1101 0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -1.6077 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 0.3655 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.0600 -0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5861 0.3855 -0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4947 0.4825 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.2529 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 0.5610 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 0.0840 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 1.5635 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -0.0152 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.5963 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 2.0160 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 0.5433 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -2.0132 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 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 8 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 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5460407 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 1 8 9 18 15 5 7 14 6 10 3 11 16 13 4 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 14 0.4 15 0.4 16 0.4 17 0.5 2 -0.68 3 -0.68 4 -0.65 5 -0.57 6 0.28 7 0.34 8 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 005351B700000002 > <PUBCHEM_MMFF94_ENERGY> 9.7829 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.754 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18340480183342235463 20711978 78 17822297919714195807 21040471 1 17774739613875733445 21922407 69 18195530513280450785 23552333 60 17902780100788387335 23552449 11 17458634448932973841 24536 1 17988646358132451213 29004967 10 17968093097085369680 5084963 1 17630634265617483869 > <PUBCHEM_SHAPE_MULTIPOLES> 155.87 2.86 1.35 1.05 1.16 0.04 0.03 0.16 1.17 -0.41 -0.29 0.04 -0.09 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 294.862 > <PUBCHEM_SHAPE_VOLUME> 95.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	L-Threonic acid is a metabolite of ascorbic acid (vitamin C).
Classification	Compounds > Chemical entities > Organic compounds > Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
CAS number	3909-12-4
PubChem ID	5460407
ChEBI ID	15908
FooDB ID	FDB022331
HMDB ID	HMDB0000943

Chemical data

MolDBi data

IUPAC Name	(2R,3S)-2,3,4-trihydroxybutanoic acid
Traditional IUPAC Name	threonate
Formula	C4H8O5
InChI	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
InChI Key	JPIJQSOTBSSVTP-STHAYSLISA-N
Molecular weight	136.1033
Exact mass	136.037173366
SMILES	OC[C@H](O)[C@@H](O)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Sugar acids and derivatives
Alternative Parents	Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Monosaccharides Fatty acids and conjugates Alpha hydroxy acids and derivatives Secondary alcohols Polyols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Threonic 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 Threonic 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 Threonic 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 Threonic 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 Threonic 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 Threonic 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