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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:41:39 UTC

Update Date

2021-09-26 22:58:38 UTC

HMDB ID

HMDB0248390

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ancymidol

Description

ancymidol, also known as a-rest or abide, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on ancymidol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ancymidol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ancymidol 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

HMDB0248390
     RDKit          3D
Ancymidol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.1721   -0.6966   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -1.2525   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.7641   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.2626    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.7289    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.1764    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.6457    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9389    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.8532   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.0157   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.2467   -2.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.4291   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    2.3161   -2.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    2.0646   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.2179    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.6891    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -0.8069    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.8502   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.3303   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -1.3103   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -0.7410    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.3404   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7278    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.5323    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    2.4881    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.9403   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.5976   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.8338   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.1029    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.3056    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.2979    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.6875    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.9068    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.3264   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -2.1460   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

  Mrv1572004221603562D          

 19 21  0  0  0  0            999 V2000
    3.1257    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248390

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

> <INCHI_KEY>
HUTDUHSNJYTCAR-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.305

> <EXACT_MASS>
256.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.068846188954115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4745809920000001

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.836213422528996

> <JCHEM_PKA_STRONGEST_BASIC>
1.0800965427660953

> <JCHEM_POLAR_SURFACE_AREA>
55.24000000000001

> <JCHEM_REFRACTIVITY>
72.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ancymidol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248390
     RDKit          3D
Ancymidol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.1721   -0.6966   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -1.2525   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.7641   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.2626    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.7289    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.1764    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.6457    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9389    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.8532   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.0157   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.2467   -2.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.4291   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    2.3161   -2.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    2.0646   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.2179    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.6891    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -0.8069    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.8502   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.3303   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -1.3103   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -0.7410    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.3404   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7278    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.5323    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    2.4881    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.9403   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.5976   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.8338   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.1029    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.3056    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.2979    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.6875    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.9068    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.3264   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -2.1460   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.835   1.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.865  -2.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.325  -2.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.215  -1.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215   1.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.755  -1.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.755   1.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.405  -1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.405   1.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.715   0.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095  -1.421   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.445   0.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.635   0.119   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.525   0.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.095   0.119   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.945  -1.215   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -4.945   1.453   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.095   1.659   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.065   0.119   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3   11                                                       
CONECT    3    2   11                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   13   16                                                       
CONECT    9   13   17                                                       
CONECT   10   16   17                                                       
CONECT   11    2    3   15                                                  
CONECT   12    4    5   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    6    7   19                                                  
CONECT   15   11   12   13   18                                             
CONECT   16    8   10                                                       
CONECT   17    9   10                                                       
CONECT   18   15                                                            
CONECT   19    1   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0248390
HETATM    1  C1  UNL     1       5.172  -0.697  -0.892  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.929  -1.252  -1.292  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.732  -0.764  -0.766  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.737   0.263   0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.543   0.729   0.654  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.358   0.176   0.253  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.992   0.646   0.768  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.685   1.939   1.300  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.791   0.853  -0.383  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.690  -0.016  -0.916  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.421   0.247  -2.030  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.255   1.429  -2.649  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.391   2.316  -2.173  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.668   2.065  -1.077  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.311  -0.218   1.891  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.479  -1.689   1.881  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.591  -0.807   2.306  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.338  -0.850  -0.660  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.549  -1.330  -1.180  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.977  -1.310  -1.356  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.253  -0.741   0.212  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.301   0.340  -1.213  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.646   0.728   0.493  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.499   1.532   1.373  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.514   2.488   1.319  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.832  -0.940  -0.446  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.855   1.598  -3.531  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.983   2.834  -0.745  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.700   0.103   2.813  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.955  -2.306   2.675  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.499  -2.298   0.956  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.543  -0.687   1.779  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.848  -0.907   3.411  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.571  -1.326  -1.018  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.541  -2.146  -1.906  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8    9   15
CONECT    8   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12
CONECT   12   13   27
CONECT   13   14   14
CONECT   14   28
CONECT   15   16   17   29
CONECT   16   17   30   31
CONECT   17   32   33
CONECT   18   19   19   34
CONECT   19   35
END

HMDB0248390
     RDKit          3D
Ancymidol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.1721   -0.6966   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -1.2525   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.7641   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.2626    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.7289    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.1764    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.6457    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9389    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.8532   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.0157   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.2467   -2.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.4291   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    2.3161   -2.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    2.0646   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.2179    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.6891    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -0.8069    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.8502   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -1.3303   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -1.3103   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -0.7410    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.3404   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7278    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.5323    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    2.4881    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.9403   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.5976   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.8338   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.1029    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.3056    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.2979    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.6875    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.9068    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.3264   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -2.1460   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Rest	ChEBI
Abide	ChEBI
alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzyl alcohol	ChEBI
alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzylalkohol	ChEBI
alpha-Cyclopropyl-alpha-(4-methoxyphenyl)-5-pyrimidinemethanol	ChEBI
Ancymidole	ChEBI
EL-531	ChEBI
Reducymol	ChEBI
a-Cyclopropyl-4-methoxy-a-(pyrimidin-5-yl)benzyl alcohol	Generator
Α-cyclopropyl-4-methoxy-α-(pyrimidin-5-yl)benzyl alcohol	Generator
a-Cyclopropyl-4-methoxy-a-(pyrimidin-5-yl)benzylalkohol	Generator
Α-cyclopropyl-4-methoxy-α-(pyrimidin-5-yl)benzylalkohol	Generator
a-Cyclopropyl-a-(4-methoxyphenyl)-5-pyrimidinemethanol	Generator
Α-cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinemethanol	Generator
Ancymidol	MeSH
Cyclopropyl-(4-methoxyphenyl)-5-pyrimidinemethanol	MeSH

Chemical Formula

C₁₅H₁₆N₂O₂

Average Molecular Weight

256.305

Monoisotopic Molecular Weight

256.121177763

IUPAC Name

cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol

Traditional Name

ancymidol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1

InChI Identifier

InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

InChI Key

HUTDUHSNJYTCAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Heteroaromatic compound
Tertiary alcohol
Ether
Azacycle
Organoheterocyclic compound
Alcohol
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:73171 )
pyrimidines (CHEBI:73171 )
Pesticides (C18774 )
a small molecule (CPD-4022 )

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	1.8	ALOGPS
logP	1.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	1.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.32 m³·mol⁻¹	ChemAxon
Polarizability	27.07 Å³	ChemAxon
Number of Rings	3	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+H]+	161.713	30932474
DeepCCS	[M-H]-	159.355	30932474
DeepCCS	[M-2H]-	192.241	30932474
DeepCCS	[M+Na]+	167.806	30932474
AllCCS	[M+H]+	161.1	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	164.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ancymidol	COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1	3056.7	Standard polar	33892256
Ancymidol	COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1	2214.7	Standard non polar	33892256
Ancymidol	COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1	2225.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ancymidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p9-4930000000-acaf60ee7edde67a475f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ancymidol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ancymidol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ancymidol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 60V, Positive-QTOF	splash10-001r-8900000000-695d49a3e93747ef397e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 75V, Positive-QTOF	splash10-001r-9800000000-84473a26075b3e9e3d89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 30V, Positive-QTOF	splash10-0a4i-2490000000-a51ec5d9f9ee9dfdaf39	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 15V, Positive-QTOF	splash10-0a4i-0090000000-712445ebb3eb77e55131	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 90V, Positive-QTOF	splash10-001i-9600000000-c1a0f07169d719310594	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ancymidol 90V, Positive-QTOF	splash10-001i-9600000000-a6283d622f985ace31ac	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 10V, Positive-QTOF	splash10-0a4i-0090000000-92cfb69447f0171a777c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 20V, Positive-QTOF	splash10-057i-1690000000-c2c5a6808cb52bbc644e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 40V, Positive-QTOF	splash10-052f-6930000000-ebda04d13eda311682cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 10V, Negative-QTOF	splash10-0a4i-0090000000-9de2959b6567162e560c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 20V, Negative-QTOF	splash10-0a4i-6590000000-7339557c4491247bfdf0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 40V, Negative-QTOF	splash10-0006-9730000000-0a55496ce4fc3732c45c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 10V, Positive-QTOF	splash10-0a4i-0090000000-beea9408007d38d6cee8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 20V, Positive-QTOF	splash10-0a4i-0490000000-35022949ace4be1bef6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 40V, Positive-QTOF	splash10-05gm-3940000000-533ec12958ac6569110a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 10V, Negative-QTOF	splash10-0a4i-0390000000-3db0d745f6bffcc6be2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 20V, Negative-QTOF	splash10-056r-6960000000-102c490aceb9dd657c1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ancymidol 40V, Negative-QTOF	splash10-0a6r-4920000000-269ad1df4aa91e3f68d2	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

23841

KEGG Compound ID

C18774

BioCyc ID

CPD-4022

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

73171

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 Ancymidol (HMDB0248390)

MOL for HMDB0248390 (Ancymidol)

3D MOL for HMDB0248390 (Ancymidol)

3D SDF for HMDB0248390 (Ancymidol)

3D-SDF for HMDB0248390 (Ancymidol)

PDB for HMDB0248390 (Ancymidol)

3D PDB for HMDB0248390 (Ancymidol)

SMILES for HMDB0248390 (Ancymidol)

INCHI for HMDB0248390 (Ancymidol)

Structure for HMDB0248390 (Ancymidol)

3D Structure for HMDB0248390 (Ancymidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra