AAMU (Compound)

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ID	1609
Name	AAMU
Synonyms	5-Acetylamino-6-amino-3-methyluracil; 5-AMMU
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001609 (AAMU) 3D Structure for EE001609 (AAMU) 88299 -OEChem-09032120503D 24 24 0 0 0 0 0 0 0999 V2000 -0.0788 2.1578 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.6768 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 0.1716 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.8055 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -1.5219 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 0.0377 -0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -2.5564 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -0.1771 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -1.4077 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.0441 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -0.4742 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.9583 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 0.2104 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 0.4288 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -2.4658 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 0.3621 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 1.9462 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 2.9067 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 1.8632 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -2.5052 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -3.4512 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -0.3490 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 1.4096 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 0.3898 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88299 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.62 11 0.69 12 0.3 13 0.57 14 0.06 15 0.37 16 0.37 2 -0.57 20 0.4 21 0.4 3 -0.57 4 -0.42 5 -0.54 6 -0.54 7 -0.9 8 0.12 9 0.21 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 6 4 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 16 > <PUBCHEM_CONFORMER_ID> 000158EB00000002 > <PUBCHEM_MMFF94_ENERGY> 51.8561 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.638 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409450271620410501 10980938 120 18336266829009629596 11471102 22 18335152955179865291 12382932 28 18339075024946819024 124424 183 17749105552567412835 13140716 1 18337663235074268906 13380535 21 18265340693040816692 14251717 144 18411975841534896199 14325111 11 18411417353852035197 14897335 6 18269268135400303676 14993402 34 18412829087795026199 15775835 57 18272372018139569781 16945 1 18410849932911583278 18175812 5 17894633655955558031 193761 8 17977663443883152646 20201158 50 18114745928207661651 21501502 16 18194676188730484366 2334 1 18121776394602956534 2748010 2 18266457801097051862 528886 8 18411693283698984067 53812653 11 18412267216105457590 63268167 104 18341893021550965161 77492 1 17775560927808352845 > <PUBCHEM_SHAPE_MULTIPOLES> 250.58 5.25 2.07 0.8 2.32 0.31 0.19 -1.1 0.78 -0.94 -0.24 0.42 -0.04 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 518.469 > <PUBCHEM_SHAPE_VOLUME> 142.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of caffeine. Derivative of the pyrimidine uracil.
Classification	Compounds > Chemical entities > Organic compounds > Organic nitrogen compounds > Organonitrogen compounds > N-arylamides > N-acetylarylamines
CAS number	19893-78-8
PubChem ID	88299
ChEBI ID	80473
FooDB ID	FDB023371
HMDB ID	HMDB0004400

Chemical data

MolDBi data

IUPAC Name	N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
Traditional IUPAC Name	N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
Formula	C7H10N4O3
InChI	InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)
InChI Key	POQOTWQIYYNXAT-UHFFFAOYSA-N
Molecular weight	198.1793
Exact mass	198.075290206
SMILES	CN1C(=O)NC(N)=C(NC(C)=O)C1=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
Kingdom	Organic compounds
Super Class	Organic nitrogen compounds
Class	Organonitrogen compounds
Sub Class	N-arylamides
Direct Parent	N-acetylarylamines
Alternative Parents	Aminopyrimidines and derivatives Pyrimidones Hydropyrimidines Vinylogous amides Acetamides Heteroaromatic compounds Ureas Amino acids and derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Primary amines Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides

Publications with AAMU

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 AAMU 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 AAMU 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 AAMU 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 AAMU 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 AAMU 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