Leucylproline (Compound)

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ID	2382
Name	Leucylproline
Synonyms	L-Leucyl-L-proline; Leucyl-proline; Leu-Pro
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002382 (Leucylproline) 3D Structure for EE002382 (Leucylproline) 80817 -OEChem-12242200063D 36 36 0 1 0 0 0 0 0999 V2000 -0.2824 -2.0256 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.3342 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.2416 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.2018 0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -1.4088 1.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -0.0198 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9375 1.3519 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 1.6285 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 2.3179 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -0.4092 0.8363 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0196 -0.8311 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -0.3822 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.0892 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.5222 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.4931 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 0.0924 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -0.7686 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 1.5089 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.4952 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.8632 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.9021 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.4160 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 3.3170 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.5504 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -1.3820 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.2634 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.5925 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -2.3335 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -1.4606 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 2.1872 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 1.8957 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 1.4887 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 -0.9088 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.7790 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 0.3990 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -1.6726 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80817 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 9 3 4 5 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.33 11 0.57 14 0.66 2 -0.65 28 0.36 29 0.36 3 -0.57 36 0.5 4 -0.66 5 -0.99 6 0.36 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 13 15 16 hydrophobe 3 2 3 14 anion 5 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00013BB100000001 > <PUBCHEM_MMFF94_ENERGY> 28.3886 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.65 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411132511347138613 11543360 7 17775009024510966228 11715629 250 18342737386610193216 12173636 292 18335427837197127405 12186901 62 17917434190105501909 12202030 40 15338252641381108597 12382932 28 8502653705709724720 12707595 3 14189576330174289966 12892183 10 12252190701115239484 12932764 1 17917704665227894978 13296908 3 15554437501043233442 13705890 14 16988848272302388588 15342168 16 17386869251841832173 15775835 57 18188502263378885696 16945 1 18334853947977827882 18186145 218 18408042905522100660 18522851 268 17489312979669595860 19107657 47 16370721513805535352 20300324 65 18343871026037365316 20871999 31 17989485217038265901 212916 134 10953722414217806543 21524375 3 17822013120886777866 21713013 43 17131841966744026532 22169311 14 12396291569822663532 228727 97 18409444786799396177 22926399 37 17967533488711508885 23402539 116 18341611491282894644 23419403 2 17099487888199206193 23557571 272 17560504158375706656 23559900 14 17774724144031365078 23598291 2 18192708938805198554 2748010 2 17832986426824483344 3082319 5 18272937089891062622 312423 11 18261673658142366410 353137 74 18335414694655451392 449060 23 17703213135609823055 53748568 43 18339081484403363833 5706482 22 8142091979021592053 57096353 35 18334574650581314430 58051976 100 17845946129968379510 6049 1 16415467260004192555 633830 44 17896058571838943710 7615 1 18116418263670713944 8030462 33 18334288743235173802 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 7.07 1.89 1.44 4.75 0.6 -0.33 0.72 -2.85 -0.98 0.36 0.49 -0.49 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.53 > <PUBCHEM_SHAPE_VOLUME> 180.3 > <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	6403-35-6
PubChem ID	80817
ChEBI ID	73580
FooDB ID	FDB027947
HMDB ID	HMDB0011175

Chemical data

MolDBi data

IUPAC Name	(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Traditional IUPAC Name	(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Formula	C11H20N2O3
InChI	InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1
InChI Key	VTJUNIYRYIAIHF-IUCAKERBSA-N
Molecular weight	228.292
Exact mass	228.147392512
SMILES	CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(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	Leucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Monoalkylamines

Publications with Leucylproline

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 Leucylproline 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 Leucylproline 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 Leucylproline 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 Leucylproline 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 Leucylproline 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