gamma-Glutamylleucine (Compound)

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ID	1606
Name	gamma-Glutamylleucine
Synonyms	L-gamma-Glutamyl-L-leucine; L-gamma-Glu-L-Leu; gamma-Glu-Leu
Structure	MOL SDF PDB SMILES InChI Structure for EE001606 (gamma-Glutamylleucine) 3D Structure for EE001606 (gamma-Glutamylleucine) Mrv1652305052017392D 18 17 0 0 0 0 999 V2000 2498.9283 2499.5885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.9283 2500.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2499.6427 2500.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.3572 2500.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.0716 2500.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.7861 2500.4135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.5005 2500.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.2150 2500.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.5005 2501.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.7861 2499.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2499.6427 2501.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2498.2138 2499.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.4994 2499.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.7849 2499.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.4994 2500.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.6427 2499.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.3572 2499.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.6427 2498.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 1 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > <DATABASE_ID> EE001606 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 > <INCHI_KEY> MYFMARDICOWMQP-YUMQZZPRSA-N > <FORMULA> C11H20N2O5 > <MOLECULAR_WEIGHT> 260.2869 > <EXACT_MASS> 260.13722176 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 38 > <JCHEM_AVERAGE_POLARIZABILITY> 26.293109806182578 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid > <ALOGPS_LOGP> -2.60 > <JCHEM_LOGP> -2.5341399150650585 > <ALOGPS_LOGS> -1.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 4.033435154795595 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.7836665127960734 > <JCHEM_PKA_STRONGEST_BASIC> 9.31207967883151 > <JCHEM_POLAR_SURFACE_AREA> 129.72 > <JCHEM_REFRACTIVITY> 62.25870000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.48e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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	4524287
ChEBI ID	68433
FooDB ID	FDB007877
HMDB ID	HMDB0011171

Chemical data

MolDBi data

IUPAC Name	(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid
Traditional IUPAC Name	(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid
Formula	C11H20N2O5
InChI	InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChI Key	MYFMARDICOWMQP-YUMQZZPRSA-N
Molecular weight	260.2869
Exact mass	260.13722176
SMILES	CC(C)C[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 Leucine and derivatives N-acyl-L-alpha-amino acids L-alpha-amino acids Methyl-branched fatty acids N-acyl amines Dicarboxylic acids and derivatives Amino acids Secondary carboxylic acid amides Carboxylic acids Monoalkylamines Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides

Publications with gamma-Glutamylleucine

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-Glutamylleucine 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-Glutamylleucine 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-Glutamylleucine 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-Glutamylleucine 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-Glutamylleucine 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