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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:02:44 UTC

Update Date

2021-09-26 23:17:01 UTC

HMDB ID

HMDB0259461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea

Description

1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Based on a literature review very few articles have been published on 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1-acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0259461
     RDKit          3D
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.4023   -0.8517   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    0.1693   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    0.9276    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.3493   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.3266    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.9485    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122100032D          

 23 26  0  0  0  0            999 V2000
   -2.7204   -6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259461

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

> <INCHI_KEY>
HUDQLWBKJOMXSZ-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O2

> <MOLECULAR_WEIGHT>
319.449

> <EXACT_MASS>
319.225977186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44938259639858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.4286251479999995

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076107260504699

> <JCHEM_PKA_STRONGEST_BASIC>
0.33415143874054454

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.27509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259461
     RDKit          3D
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea
 52 55  0  0  0  0  0  0  0  0999 V2000
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 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.078 -11.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.078 -10.026   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.412  -9.256   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.745  -9.256   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.745  -7.716   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.411  -6.946   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.077  -7.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.077  -9.256   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.411 -10.026   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.256  -6.946   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.256  -5.406   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.077  -4.636   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.590  -4.636   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19   23                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0259461
HETATM    1  C1  UNL     1       7.402  -0.852  -0.864  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.733   0.169  -0.020  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.421   0.928   0.738  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.333   0.349  -0.013  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.659   1.327   0.791  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.259   0.948   1.154  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.476   0.328   0.046  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.168   0.922  -0.124  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.041   0.238   0.054  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.094  -0.977   0.385  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.280   0.906  -0.136  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.574   0.301   0.019  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.708  -0.850  -0.954  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.137  -1.405  -0.898  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.071  -0.296  -1.253  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.004   0.763  -0.177  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.244   0.182   1.198  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.174  -0.816   1.499  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.328  -1.954   0.484  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.779  -0.273   1.405  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.631   1.349  -0.196  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.278   0.291  -1.213  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.540  -0.519  -0.882  1.00  0.00           C  
HETATM   24  H1  UNL     1       8.487  -0.772  -0.774  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.106  -0.648  -1.932  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.062  -1.890  -0.601  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.659   2.340   0.318  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.232   1.446   1.743  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.722   1.896   1.445  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.232   0.321   2.082  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.283  -0.747   0.338  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.163   1.931  -0.399  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.239   1.916  -0.411  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.080  -1.683  -0.582  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.425  -0.566  -1.979  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.161  -2.239  -1.624  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.665   0.189  -2.184  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.101  -0.634  -1.467  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.744   1.549  -0.404  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.320   0.996   1.924  1.00  0.00           H  
HETATM   41  H18 UNL     1      -6.209  -0.361   1.150  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.339  -1.274   2.502  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.297  -2.460   0.582  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.513  -2.684   0.668  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.646   0.503   2.178  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.084  -1.096   1.586  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.552   2.059   0.670  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.448   1.944  -1.130  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.600   1.326  -1.483  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.798  -0.230  -2.043  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.078  -0.830  -1.777  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.196  -1.358  -0.247  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   22   31
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   20   21
CONECT   13   14   34   35
CONECT   14   15   19   36
CONECT   15   16   37   38
CONECT   16   17   21   39
CONECT   17   18   40   41
CONECT   18   19   20   42
CONECT   19   43   44
CONECT   20   45   46
CONECT   21   47   48
CONECT   22   23   49   50
CONECT   23   51   52
END

HMDB0259461
     RDKit          3D
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.4023   -0.8517   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    0.1693   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    0.9276    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.3493   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.3266    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.9485    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.3278    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.9218   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.2376    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.9769    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.9058   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3006    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.8498   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -1.4050   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   -0.2955   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    0.7627   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    0.1817    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -0.8162    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.9544    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -0.2732    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.3491   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.2913   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.5188   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   -0.7715   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -0.6484   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -1.8895   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    2.3397    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    1.4460    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.8964    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.3209    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.7467    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.9310   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.9161   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.6835   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -0.5662   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -2.2391   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647    0.1888   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014   -0.6340   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    1.5486   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3195    0.9959    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -0.3614    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.2742    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -2.4601    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -2.6845    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.5030    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.0959    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.0594    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.9438   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.3265   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.2304   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.8302   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -1.3584   -0.2471 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
  7 22  1  0
 22 23  1  0
 23  4  1  0
 20 12  1  0
 21 12  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-(1-acetylpiperidin-4-yl)-N-(adamantan-1-yl)carbamimidate	HMDB
1-(1-Acetyl-piperidine-4-yl)-3-adamantan-1-yl-urea	HMDB

Chemical Formula

C₁₈H₂₉N₃O₂

Average Molecular Weight

319.449

Monoisotopic Molecular Weight

319.225977186

IUPAC Name

3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

Traditional Name

3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

InChI Key

HUDQLWBKJOMXSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Acetamide
Tertiary carboxylic acid amide
Urea
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	0.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.28 m³·mol⁻¹	ChemAxon
Polarizability	36.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	205.335	30932474
DeepCCS	[M+Na]+	180.562	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.74 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4029 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1372.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	126.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	287.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	362.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	571.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	749.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	321.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1136.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	570.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	383.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	264.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea	CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2	3171.9	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea	CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2	2472.6	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea	CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2	3115.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	2945.5	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	2566.9	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	3437.5	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	2901.1	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	2584.1	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)CC1	3511.0	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)[Si](C)(C)C)CC1	2833.5	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)[Si](C)(C)C)CC1	2715.5	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C)[Si](C)(C)C)CC1	3386.7	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	3156.6	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	2828.6	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)NC23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	3550.1	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	3128.6	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	2854.8	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,1TBDMS,isomer #2	CC(=O)N1CCC(NC(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)CC1	3608.9	Standard polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3336.2	Semi standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3140.4	Standard non polar	33892256
1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,2TBDMS,isomer #1	CC(=O)N1CCC(N(C(=O)N(C23CC4CC(CC(C4)C2)C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3528.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0043-7930000000-d117d056b8d129e144df	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10173264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12000797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea (HMDB0259461)

MOL for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D MOL for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D SDF for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D-SDF for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

PDB for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D PDB for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

SMILES for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

INCHI for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

Structure for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D Structure for HMDB0259461 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra