gamma-Glutamylthreonine (Compound)

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ID	1607
Name	gamma-Glutamylthreonine
Synonyms	L-gamma-Glutamyl-L-threonine; gamma-Glu-Thr
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001607 (gamma-Glutamylthreonine) 3D Structure for EE001607 (gamma-Glutamylthreonine) 53861142 -OEChem-11292213203D 33 32 0 1 0 0 0 0 0999 V2000 -3.5447 -1.7357 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 1.4330 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 1.8090 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.2756 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.6275 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -1.2001 -0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -0.2070 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 1.4763 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -0.0404 -0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3993 -1.3267 -0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3351 0.9857 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 0.1590 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 0.6467 0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1569 0.5530 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -2.4748 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 1.0717 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -0.7980 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.2956 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -1.1246 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 0.8227 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 2.0528 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 0.2896 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -0.9061 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 0.8306 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.8668 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -2.7906 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -2.1970 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -3.3515 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 1.3111 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 2.4612 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 -2.5331 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 2.5143 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -2.5611 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53861142 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 82 107 120 83 80 38 77 115 36 110 70 27 37 109 42 6 105 104 103 68 91 33 69 30 73 84 44 7 119 92 64 54 71 41 11 99 124 4 29 95 76 74 94 118 62 59 106 60 112 14 72 22 75 9 34 66 90 89 49 98 28 32 111 39 96 12 43 85 26 25 114 101 20 63 46 47 53 3 65 113 16 31 121 78 10 87 67 40 123 19 61 52 88 8 51 86 50 108 21 55 122 13 81 15 17 2 45 100 93 58 102 97 5 23 117 18 79 116 35 48 57 56 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.28 12 0.06 13 0.33 14 0.57 16 0.66 17 0.66 2 -0.57 25 0.37 29 0.36 3 -0.65 30 0.36 31 0.4 32 0.5 33 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 4 16 anion 3 5 6 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0335DB1600000001 > <PUBCHEM_MMFF94_ENERGY> 20.0877 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.019 > <PUBCHEM_SHAPE_FINGERPRINT> 11552529 35 18060133292719175207 12346177 29 18271799125394653543 124424 183 17489301962709151225 12500047 106 18271237240688242189 13167823 11 18411136956875335414 13583140 156 16630230476996494794 13675066 3 17203603770879543342 13760787 19 18412545418485730988 14289901 80 18200027490152803096 15239191 94 18411130351331854142 17834072 33 18341053016674976204 17834074 16 18342738498874815206 18186145 218 14779553395844878972 19422 9 18411418436152125804 200 152 18270390715788089215 20281475 54 18260543416366036756 20645477 70 18411415086436513150 22485316 2 18408037412169232228 23402539 116 17748819722731455204 235170 7 14201401547498010282 23559900 14 17988647372272285996 300161 21 18412255143131820616 4214541 1 18342175570248316268 5104073 3 18410571790892753128 559249 180 18337383829939615091 573450 72 18343577438925728443 58051976 100 18335419049868145863 633830 44 17240486892480499112 77779 3 18412545422796561468 > <PUBCHEM_SHAPE_MULTIPOLES> 304.67 10.23 2.13 1.07 7.22 0.74 -0.14 1.25 -0.77 -1.52 0.19 -0.4 0.08 -0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.35 > <PUBCHEM_SHAPE_VOLUME> 182.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
CAS number
PubChem ID	53861142
ChEBI ID	133747
FooDB ID
HMDB ID	HMDB0029159

Chemical data

MolDBi data

IUPAC Name	(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
Traditional IUPAC Name	(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
Formula	C9H16N2O6
InChI	InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1
InChI Key	GWNXFCYUJXASDX-ZDLURKLDSA-N
Molecular weight	248.235
Exact mass	248.100836243
SMILES	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Dipeptides
Alternative Parents	Gamma-glutamyl amino acids Glutamine and derivatives N-acyl-L-alpha-amino acids L-alpha-amino acids Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates N-acyl amines Secondary alcohols Secondary carboxylic acid amides Amino acids Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Monoalkylamines Carbonyl compounds

Publications with gamma-Glutamylthreonine

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 gamma-Glutamylthreonine 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 gamma-Glutamylthreonine 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 gamma-Glutamylthreonine 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 gamma-Glutamylthreonine 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 gamma-Glutamylthreonine 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