Hmdb loader

Showing metabocard for 5-Acetylamino-6-amino-3-methyluracil (HMDB0004400)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 18:16:22 UTC
Update Date2023-02-21 17:17:02 UTC
HMDB IDHMDB0004400
Secondary Accession Numbers
  • HMDB04400
Metabolite Identification
Common Name5-Acetylamino-6-amino-3-methyluracil
Description5-Acetylamino-6-amino-3-methyluracil (AAMU) is one of caffeine major metabolites. Analysis of caffeine and its metabolites is of interest with respect to caffeine exposure, for kinetic and metabolism studies and for opportunistic in vivo estimation of drug metabolizing enzyme activity in humans and animals. Urinary caffeine metabolite ratios are used in humans to assess the activity of cytochrome P450 1A2 (CYP1A2), xanthine oxidase and N-acetyltransferase 2 (NAT2), which are involved in the activation or detoxification of various xenobiotic compounds, including carcinogens. Investigating the activity of these enzymes is of clinical relevance for assessing intra- and inter-individual differences in NAT2- and CYP1A2-mediated drug metabolism, and for evaluating the risk of developing specific exposure-related diseases. (PMID: 3506820 , 15685651 , 12534641 ).
Structure
Data?1676999822
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)


  Mrv1652309121709232D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

HMDB0004400
     RDKit          3D
5-Acetylamino-6-amino-3-methyluracil
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9438    0.3887   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.7209    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.8599    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.2306   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.2004   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -1.3413   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -2.4632   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.4273   -0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.3685   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.3820    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.7417    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.8513    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.8518    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    1.9039    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.2276    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.5226   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2472   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.1548   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.9498   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.8387   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -2.2993   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0057    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.7711    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.6088    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)


  Mrv1652309121709232D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004400

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC(N)=C(NC(C)=O)C1=O

> <INCHI_IDENTIFIER>
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

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.1793

> <EXACT_MASS>
198.075290206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.36185657836414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.197972934

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.509886970218815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.756465524292572

> <JCHEM_PKA_STRONGEST_BASIC>
-4.511594458108112

> <JCHEM_POLAR_SURFACE_AREA>
104.53

> <JCHEM_REFRACTIVITY>
56.8707

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

HMDB0004400
     RDKit          3D
5-Acetylamino-6-amino-3-methyluracil
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9438    0.3887   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.7209    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.8599    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.2306   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.2004   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -1.3413   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -2.4632   -0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.4273   -0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.3685   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.3820    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.7417    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.8513    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.8518    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    1.9039    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.2276    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.5226   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2472   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.1548   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.9498   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.8387   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -2.2993   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0057    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.7711    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.6088    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

COMPND    HMDB0004400
HETATM    1  C1  UNL     1       3.944   0.389  -0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.478   0.721   0.176  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.277   1.860   0.629  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.513  -0.231  -0.154  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.121  -0.200  -0.083  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.589  -1.341  -0.498  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.142  -2.463  -0.967  1.00  0.00           N  
HETATM    8  N3  UNL     1      -1.928  -1.427  -0.475  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.632  -0.369  -0.033  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.888  -0.382   0.015  1.00  0.00           O  
HETATM   11  N4  UNL     1      -2.004   0.742   0.374  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.803   1.851   0.840  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.637   0.852   0.359  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.117   1.904   0.747  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.431   0.228   0.963  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.035  -0.523  -0.643  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.416   1.247  -0.527  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.945  -1.155  -0.533  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.754  -2.950  -0.281  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.115  -2.839  -1.936  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.412  -2.299  -0.795  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.638   2.006   0.095  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.194   2.771   0.946  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.330   1.609   1.795  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    7   19   20
CONECT    8    9   21
CONECT    9   10   10   11
CONECT   11   12   13
CONECT   12   22   23   24
CONECT   13   14   14
END
Download

SMILES for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

CN1C(=O)NC(N)=C(NC(C)=O)C1=O
Download

INCHI for HMDB0004400 (5-Acetylamino-6-amino-3-methyluracil)

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)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AAMUKegg
5-AMMUMeSH
Chemical FormulaC7H10N4O3
Average Molecular Weight198.1793
Monoisotopic Molecular Weight198.075290206
IUPAC NameN-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
Traditional NameN-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
CAS Registry Number19893-78-8
SMILES
CN1C(=O)NC(N)=C(NC(C)=O)C1=O
InChI Identifier
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 KeyPOQOTWQIYYNXAT-UHFFFAOYSA-N
Chemical 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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-acetylarylamines
Alternative Parents
Substituents
  • N-acetylarylamine
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Acetamide
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Urea
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.5 g/LALOGPS
logP-1ALOGPS
logP-2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.87 m³·mol⁻¹ChemAxon
Polarizability18.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.69431661259
DarkChem[M-H]-140.81231661259
DeepCCS[M+H]+136.61230932474
DeepCCS[M-H]-133.83730932474
DeepCCS[M-2H]-169.87930932474
DeepCCS[M+Na]+145.23130932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-142.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.76 minutes32390414
Predicted by Siyang on May 30, 20229.3331 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid471.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid55.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid161.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid269.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid261.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)476.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid585.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid75.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid746.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid172.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid178.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate572.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water185.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2703.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2106.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2126.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O2020.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O2124.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O3947.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O2026.1Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O2134.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O3852.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1917.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1991.2Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C3261.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1904.5Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2123.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2881.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O1982.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O2235.7Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O3530.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2083.7Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2236.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O3460.5Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C1969.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2070.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C3045.9Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1957.3Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2211.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2498.9Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2041.6Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2204.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2537.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2133.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2344.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O3055.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2148.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2321.7Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2288.1Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2277.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2350.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O3820.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2265.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2350.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3785.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2160.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2206.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3238.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2357.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2527.2Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2905.5Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2469.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2668.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O3417.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2563.5Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2657.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3331.2Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2441.3Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2521.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3047.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2606.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2826.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2754.6Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2672.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2819.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2775.2Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2765.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2942.9Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3062.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2927.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3078.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2711.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-2900000000-2d2fce0f3b41d6ee5ed52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-006y-9200000000-bc1b2146eec01e767a752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-002e-4900000000-1d19aed0d341cc4d92102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0a4i-1900000000-c3d8379066da662149e12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Positive-QTOFsplash10-007o-9400000000-ea9d970e92f2c90694132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0002-9000000000-e51004c20cbfc1d4f9442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 0V, Positive-QTOFsplash10-0gx1-0920000000-1c3930bbd99354dc64bc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Positive-QTOFsplash10-0cdi-5900000000-049dcbea7599c459514b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 0V, Positive-QTOFsplash10-001i-0900000000-9f886b28f5f0dc3c490d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Negative-QTOFsplash10-006y-9000000000-5981916c239c2705d9492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-0006-9000000000-c0932a165f81ee34af302021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-052b-0900000000-6d6bb4381c239bd1e83f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Positive-QTOFsplash10-0a4i-2900000000-72b405e1279632249e5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Positive-QTOFsplash10-0007-9100000000-b93fa98027956aaaa8f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-0udi-1900000000-1c50114eb8bce95366bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-004i-9800000000-91e073b0e556bcd2bd2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-01bc-9000000000-1cc734e6cf6743ce30a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-0002-1900000000-5e285a4ce72c0d3495bf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-002b-3900000000-5e5f9a546b5f489467842021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-052f-9100000000-27fd0995b1c229e561232021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0002-0900000000-ca06f4616042dc126edc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Positive-QTOFsplash10-052b-0900000000-5d50721d3d88998cf6572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Positive-QTOFsplash10-00di-9100000000-3452e3a490e46f1939002021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified5.06 +/- 0.13 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023371
KNApSAcK IDNot Available
Chemspider ID79659
KEGG Compound IDC16366
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88299
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Morris GS, Simmonds HA, Davies PM: Use of biological fluids for the rapid diagnosis of potentially lethal inherited disorders of human purine and pyrimidine metabolism. Biomed Chromatogr. 1986 Jun;1(3):109-18. [PubMed:3506820 ]
  2. Weimann A, Sabroe M, Poulsen HE: Measurement of caffeine and five of the major metabolites in urine by high-performance liquid chromatography/tandem mass spectrometry. J Mass Spectrom. 2005 Mar;40(3):307-16. [PubMed:15685651 ]
  3. Nyeki A, Buclin T, Biollaz J, Decosterd LA: NAT2 and CYP1A2 phenotyping with caffeine: head-to-head comparison of AFMU vs. AAMU in the urine metabolite ratios. Br J Clin Pharmacol. 2003 Jan;55(1):62-7. [PubMed:12534641 ]