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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:59:04 UTC

Update Date

2021-09-26 23:01:12 UTC

HMDB ID

HMDB0250012

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate

Description

SCHEMBL27499 belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety. Based on a literature review very few articles have been published on SCHEMBL27499. This compound has been identified in human blood as reported by (PMID: 31557052 ). [4-[(2r)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2h-chromen-3-yl]phenyl] 2,2-dimethylpropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 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


  Mrv1652309112108592D          

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M  END

HMDB0250012
     RDKit          3D
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)p...
 93 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112108592D          

 46 50  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0250012

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(OC2=C1C=CC(OC(=O)C(C)(C)C)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3

> <INCHI_KEY>
OEKMGABCSLYWOP-UHFFFAOYSA-N

> <FORMULA>
C39H47NO6

> <MOLECULAR_WEIGHT>
625.806

> <EXACT_MASS>
625.340338237

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.97753515715624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
8.98

> <JCHEM_LOGP>
9.301185086666667

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.839919113681601

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
180.6301

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250012
     RDKit          3D
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)p...
 93 97  0  0  0  0  0  0  0  0999 V2000
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 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 35 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231  -4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.565   3.286   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.105   5.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    4   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34    3   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0250012
HETATM    1  C1  UNL     1      -4.530  -0.361  -0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.326  -1.134   0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.302  -0.471   0.681  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.354   1.009   0.713  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.018   1.626   1.897  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.015   3.026   1.962  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.343   3.807   0.866  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.346   5.188   0.906  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.315   5.954   0.366  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.359   5.356  -0.172  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.322   7.437   0.413  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.183   7.928   1.834  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.650   7.982  -0.116  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.234   7.983  -0.485  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.677   3.176  -0.312  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.673   1.797  -0.354  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.120  -1.176   1.209  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.148  -0.543   0.768  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.836   0.251   1.633  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.003   0.856   1.234  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.508   0.682  -0.035  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.706   1.307  -0.437  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.358   2.115   0.523  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.608   2.754   0.034  1.00  0.00           C  
HETATM   25  N1  UNL     1       6.626   1.839  -0.396  1.00  0.00           N  
HETATM   26  C22 UNL     1       7.825   2.546  -0.824  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.812   2.902  -2.276  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.905   1.658  -3.107  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.330   0.507  -2.323  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.166   0.992  -1.492  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.805  -0.130  -0.920  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.613  -0.741  -0.496  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.153  -2.532   1.000  1.00  0.00           O  
HETATM   34  C29 UNL     1      -2.211  -3.236   0.509  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.138  -4.640   0.438  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.198  -5.350  -0.055  1.00  0.00           C  
HETATM   37  O5  UNL     1      -3.240  -6.740  -0.173  1.00  0.00           O  
HETATM   38  C32 UNL     1      -3.712  -7.570   0.817  1.00  0.00           C  
HETATM   39  O6  UNL     1      -4.116  -7.020   1.872  1.00  0.00           O  
HETATM   40  C33 UNL     1      -3.766  -9.046   0.704  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.714  -9.386  -0.450  1.00  0.00           C  
HETATM   42  C35 UNL     1      -4.220  -9.626   2.005  1.00  0.00           C  
HETATM   43  C36 UNL     1      -2.411  -9.614   0.324  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.344  -4.699  -0.487  1.00  0.00           C  
HETATM   45  C38 UNL     1      -4.407  -3.307  -0.412  1.00  0.00           C  
HETATM   46  C39 UNL     1      -3.353  -2.588   0.080  1.00  0.00           C  
HETATM   47  H1  UNL     1      -5.419  -0.987   0.029  1.00  0.00           H  
HETATM   48  H2  UNL     1      -4.574  -0.317  -1.382  1.00  0.00           H  
HETATM   49  H3  UNL     1      -4.596   0.578   0.245  1.00  0.00           H  
HETATM   50  H4  UNL     1      -1.764   1.084   2.769  1.00  0.00           H  
HETATM   51  H5  UNL     1      -1.757   3.555   2.871  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.872   7.379   2.489  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.104   7.824   2.142  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.482   9.001   1.852  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.829   9.009   0.253  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.444   7.290   0.278  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.680   8.008  -1.220  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.550   9.039  -0.726  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.138   7.381  -1.414  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.757   7.993  -0.001  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.935   3.779  -1.172  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.931   1.351  -1.296  1.00  0.00           H  
HETATM   63  H17 UNL     1      -1.222  -1.050   2.349  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.500   0.424   2.644  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.538   1.491   1.957  1.00  0.00           H  
HETATM   66  H20 UNL     1       3.644   2.867   0.945  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.652   1.395   1.342  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.410   3.502  -0.769  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.061   3.340   0.880  1.00  0.00           H  
HETATM   70  H24 UNL     1       8.694   1.928  -0.537  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.876   3.457  -0.162  1.00  0.00           H  
HETATM   72  H26 UNL     1       8.728   3.534  -2.449  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.944   3.537  -2.499  1.00  0.00           H  
HETATM   74  H28 UNL     1       7.314   1.716  -4.053  1.00  0.00           H  
HETATM   75  H29 UNL     1       8.960   1.422  -3.412  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.923  -0.266  -3.029  1.00  0.00           H  
HETATM   77  H31 UNL     1       8.146   0.075  -1.687  1.00  0.00           H  
HETATM   78  H32 UNL     1       5.666   0.112  -1.062  1.00  0.00           H  
HETATM   79  H33 UNL     1       5.520   1.597  -2.149  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.194  -0.272  -1.919  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.108  -1.365  -1.237  1.00  0.00           H  
HETATM   82  H36 UNL     1      -1.266  -5.172   0.765  1.00  0.00           H  
HETATM   83  H37 UNL     1      -5.680  -8.887  -0.187  1.00  0.00           H  
HETATM   84  H38 UNL     1      -4.775 -10.469  -0.540  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.264  -8.947  -1.365  1.00  0.00           H  
HETATM   86  H40 UNL     1      -5.328  -9.739   2.024  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.963  -8.985   2.883  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.784 -10.637   2.180  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.451 -10.705   0.507  1.00  0.00           H  
HETATM   90  H44 UNL     1      -1.602  -9.168   0.946  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.225  -9.478  -0.765  1.00  0.00           H  
HETATM   92  H46 UNL     1      -5.208  -5.208  -0.883  1.00  0.00           H  
HETATM   93  H47 UNL     1      -5.290  -2.784  -0.749  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   46
CONECT    3    4   17
CONECT    4    5    5   16
CONECT    5    6   50
CONECT    6    7    7   51
CONECT    7    8   15
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   14
CONECT   12   52   53   54
CONECT   13   55   56   57
CONECT   14   58   59   60
CONECT   15   16   16   61
CONECT   16   62
CONECT   17   18   33   63
CONECT   18   19   19   32
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   22   31
CONECT   22   23
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   26   30
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   78   79
CONECT   31   32   32   80
CONECT   32   81
CONECT   33   34
CONECT   34   35   35   46
CONECT   35   36   82
CONECT   36   37   44   44
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   42   43
CONECT   41   83   84   85
CONECT   42   86   87   88
CONECT   43   89   90   91
CONECT   44   45   92
CONECT   45   46   46   93
END

HMDB0250012
     RDKit          3D
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)p...
 93 97  0  0  0  0  0  0  0  0999 V2000
   -4.5304   -0.3607   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -1.1343    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.4707    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    1.0087    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    1.6259    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    3.0261    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    3.8070    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    5.1883    0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    5.9542    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    5.3561   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.4366    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    7.9283    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    7.9816   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    7.9835   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    3.1761   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    1.7970   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.1764    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.5429    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.2510    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.8555    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    0.6816   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.3069   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    2.1154    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.7540    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264    1.8391   -0.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247    2.5460   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    2.9017   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    1.6577   -3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303    0.5073   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    0.9925   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -0.1299   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -0.7411   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -2.5317    1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -3.2361    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -4.6396    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -5.3501   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -6.7402   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -7.5702    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -7.0200    1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -9.0455    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -9.3861   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -9.6257    2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -9.6135    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -4.6994   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -3.3071   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -2.5883    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -0.9874    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.3174   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    0.5781    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7571    7.9935   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    3.7794   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    1.3509   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.0495    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.4238    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    1.4906    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    2.8674    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    1.3951    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    3.5024   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    3.3400    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.9282   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759    3.4569   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282    3.5344   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    3.5369   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    1.7160   -4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605    1.4222   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -0.2661   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    0.0745   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.1122   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.5965   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.2716   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.3654   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -5.1722    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -8.8869   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745  -10.4694   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -8.9470   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -9.7390    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -8.9851    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839  -10.6369    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511  -10.7050    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -9.1680    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -9.4778   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -5.2079   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -2.7842   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoic acid	Generator

Chemical Formula

C₃₉H₄₇NO₆

Average Molecular Weight

625.806

Monoisotopic Molecular Weight

625.340338237

IUPAC Name

3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-yl 2,2-dimethylpropanoate

Traditional Name

3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-yl 2,2-dimethylpropanoate

CAS Registry Number

Not Available

SMILES

CC1=C(C(OC2=C1C=CC(OC(=O)C(C)(C)C)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1

InChI Identifier

InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3

InChI Key

OEKMGABCSLYWOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flav-3-enes

Direct Parent

Flav-3-enes

Alternative Parents

Substituents

Isoflav-3-ene skeleton
Isoflavonoid skeleton
Isoflavonoid
Flav-3-ene
Stilbene
Benzopyran
Phenol ester
1-benzopyran
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organooxygen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	8.98	ALOGPS
logP	9.3	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	180.63 m³·mol⁻¹	ChemAxon
Polarizability	72.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	247.779	30932474
DeepCCS	[M-H]-	245.654	30932474
DeepCCS	[M-2H]-	278.893	30932474
DeepCCS	[M+Na]+	253.521	30932474
AllCCS	[M+H]+	251.1	32859911
AllCCS	[M+H-H2O]+	250.1	32859911
AllCCS	[M+NH4]+	252.1	32859911
AllCCS	[M+Na]+	252.4	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	239.7	32859911
AllCCS	[M+HCOO]-	242.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate	CC1=C(C(OC2=C1C=CC(OC(=O)C(C)(C)C)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1	5272.8	Standard polar	33892256
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate	CC1=C(C(OC2=C1C=CC(OC(=O)C(C)(C)C)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1	4417.9	Standard non polar	33892256
[4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate	CC1=C(C(OC2=C1C=CC(OC(=O)C(C)(C)C)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1	4348.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 10V, Positive-QTOF	splash10-004i-0000029000-406731101b04e5f8e2b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 20V, Positive-QTOF	splash10-0adi-5200798000-d12031a32304b0ba541e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 40V, Positive-QTOF	splash10-01q9-9300120000-e53616558e2ecc45d92e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 10V, Negative-QTOF	splash10-00di-0000029000-72edc262e887840e4085	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 20V, Negative-QTOF	splash10-0fk9-1601769000-ca21c58aab2843e335be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate 40V, Negative-QTOF	splash10-004l-2001900000-492b165d8e17d443d6ea	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

8092823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9917176

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 [4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate (HMDB0250012)

MOL for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

3D MOL for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

3D SDF for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

3D-SDF for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

PDB for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

3D PDB for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

SMILES for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

INCHI for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

Structure for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

3D Structure for HMDB0250012 ([4-[(2R)-7-(2,2-Dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra