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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:19:01 UTC

Update Date

2021-09-26 23:12:39 UTC

HMDB ID

HMDB0256742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Precocene II

Description

precocene II, also known as ageratochromene, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on precocene II. This compound has been identified in human blood as reported by (PMID: 31557052 ). Precocene ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Precocene II 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

HMDB0256742
     RDKit          3D
Precocene II
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0475   -2.0698   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7481   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.4083   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.3350   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.9722   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3618    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.3296    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.9456    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.8759    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    3.2385    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.7536    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.1135    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.0269    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.4091   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.5123   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.9149   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -2.1845    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -2.4400   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -2.7065    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.3793   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    2.3605    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    3.4965   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    3.4960    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.8150    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.8205    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.0060    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.0114    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.3782   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.9196   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.1987   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -2.2841   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.9774   -0.2208 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  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
  8  3  1  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1533004241518422D          

 16 17  0  0  0  0            999 V2000
    0.4323   -2.0127    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256742

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C=CC(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

> <INCHI_KEY>
PTIDGSWTMLSGAH-UHFFFAOYSA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.268

> <EXACT_MASS>
220.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.27222699411194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2,2-dimethyl-2H-chromene

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.5585266866666663

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417899083550249

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
63.37780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
precocene II

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256742
     RDKit          3D
Precocene II
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0475   -2.0698   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7481   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.4083   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.3350   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.9722   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3618    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.3296    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.9456    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.8759    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    3.2385    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.7536    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.1135    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.0269    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.4091   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.5123   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.9149   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -2.1845    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -2.4400   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -2.7065    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.3793   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    2.3605    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    3.4965   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    3.4960    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.8150    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.8205    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.0060    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.0114    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.3782   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.9196   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.1987   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -2.2841   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.9774   -0.2208 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  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
  8  3  1  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15                                                       
CONECT   15   14                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0256742
HETATM    1  C1  UNL     1       4.048  -2.070  -0.282  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.615  -0.748  -0.126  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.278  -0.408  -0.046  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.277  -1.335  -0.114  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.040  -0.972  -0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.335   0.362   0.122  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.671   1.330   0.194  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.993   0.946   0.109  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.021   1.876   0.176  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.693   3.239   0.334  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.635   0.754   0.206  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.727  -0.114   0.148  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.452   0.027   1.484  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.647   0.409  -0.943  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.383  -1.512  -0.014  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.135  -1.915  -0.098  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.099  -2.185   0.048  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.885  -2.440  -1.316  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.441  -2.707   0.394  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.514  -2.379  -0.234  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.381   2.360   0.314  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.916   3.496  -0.404  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.353   3.496   1.351  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.608   3.815   0.056  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.145  -0.820   1.623  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.999   1.006   1.473  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.674   0.011   2.274  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.273  -0.378  -1.388  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.051   0.920  -1.726  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.273   1.199  -0.473  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.140  -2.284  -0.073  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.881  -2.977  -0.221  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   20
CONECT    5    6    6   16
CONECT    6    7   11
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10
CONECT   10   22   23   24
CONECT   11   12
CONECT   12   13   14   15
CONECT   13   25   26   27
CONECT   14   28   29   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0256742
     RDKit          3D
Precocene II
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0475   -2.0698   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.7481   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.4083   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.3350   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.9722   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3618    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.3296    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.9456    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.8759    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    3.2385    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.7536    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.1135    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.0269    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.4091   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.5123   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.9149   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -2.1845    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -2.4400   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -2.7065    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.3793   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    2.3605    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    3.4965   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    3.4960    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.8150    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.8205    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.0060    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.0114    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.3782   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.9196   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.1987   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -2.2841   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.9774   -0.2208 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  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
  8  3  1  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran	ChEBI
6,7-Dimethoxy-2,2-dimethyl2h-1-benzopyran	ChEBI
Ageratochromene	ChEBI
Precocen 2	ChEBI
Precocene 2	ChEBI
PRICOCENE II	ChEBI

Chemical Formula

C₁₃H₁₆O₃

Average Molecular Weight

220.268

Monoisotopic Molecular Weight

220.109944375

IUPAC Name

6,7-dimethoxy-2,2-dimethyl-2H-chromene

Traditional Name

precocene II

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C=CC(C)(C)OC2=C1

InChI Identifier

InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

InChI Key

PTIDGSWTMLSGAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromenes (CHEBI:35606 )

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	3.26	ALOGPS
logP	2.56	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.38 m³·mol⁻¹	ChemAxon
Polarizability	24.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.677	30932474
DeepCCS	[M-H]-	151.319	30932474
DeepCCS	[M-2H]-	184.632	30932474
DeepCCS	[M+Na]+	159.77	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.8	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	154.5	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.	5.79 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5667 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2075.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	338.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	521.9 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	497.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1146.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	384.7 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	993.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	490.4 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Precocene II	COC1=C(OC)C=C2C=CC(C)(C)OC2=C1	2401.9	Standard polar	33892256
Precocene II	COC1=C(OC)C=C2C=CC(C)(C)OC2=C1	1672.7	Standard non polar	33892256
Precocene II	COC1=C(OC)C=C2C=CC(C)(C)OC2=C1	1669.3	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 - Precocene II GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-0940000000-1c3a0a552509fbdb8560	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Precocene II 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

C00002440

Chemspider ID

12046

KEGG Compound ID

C09018

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

35606

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1278701

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 Precocene II (HMDB0256742)

MOL for HMDB0256742 (Precocene II)

3D MOL for HMDB0256742 (Precocene II)

3D SDF for HMDB0256742 (Precocene II)

3D-SDF for HMDB0256742 (Precocene II)

PDB for HMDB0256742 (Precocene II)

3D PDB for HMDB0256742 (Precocene II)

SMILES for HMDB0256742 (Precocene II)

INCHI for HMDB0256742 (Precocene II)

Structure for HMDB0256742 (Precocene II)

3D Structure for HMDB0256742 (Precocene II)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra