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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 15:45:02 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242311

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one

Description

SCHEMBL3686080 belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on SCHEMBL3686080. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1e)-1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 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

HMDB0242311
     RDKit          3D
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0886    1.6455   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    0.2522   -1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.5862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -0.0866   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.8792   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.3984   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.8647   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.3964    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    2.6353    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.5299    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.1604    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -0.6928    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.1963    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163    0.3477    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7372    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.3077   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    1.5273   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.1613   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.4081   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.2548   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -2.7687   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -1.9403   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -2.4962   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    1.8578    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0678    2.1657   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.9872   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.1303    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    1.5878   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    0.9158   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5762   -1.1342    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.5143    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -1.0894    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    2.3516    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    3.3939   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    2.0067   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.4406   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -1.4897   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -2.9160   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -3.8542   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -3.5011   -1.1146 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
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M  END


  Mrv1533004191520252D          

 23 24  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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  5 20  2  0  0  0  0
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 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242311

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3

> <INCHI_KEY>
OKVCTOBWIAGOMR-UHFFFAOYSA-N

> <FORMULA>
C20H22O3

> <MOLECULAR_WEIGHT>
310.393

> <EXACT_MASS>
310.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.433202005108534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.1725210100000005

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510948339348184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.571178822730039

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.58000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242311
     RDKit          3D
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0886    1.6455   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    0.2522   -1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.5862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -0.0866   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.8792   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.3984   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.8647   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.3964    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    2.6353    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.5299    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.1604    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -0.6928    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.1963    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163    0.3477    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7372    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.3077   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    1.5273   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.1613   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.4081   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.2548   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -2.7687   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -1.9403   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -2.4962   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    1.8578    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.9749   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    2.1657   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.9872   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.1303    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3885    2.3516    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7142    2.0067   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.4406   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -1.4897   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -2.9160   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -3.8542   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -3.5011   -1.1146 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  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
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 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  2  0
  5 20  2  0
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 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
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 10 30  1  0
 10 31  1  0
 11 32  1  0
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 12 34  1  0
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 13 36  1  0
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 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0242311
HETATM    1  C1  UNL     1       6.089   1.646  -0.954  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.294   0.252  -1.000  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.226  -0.586  -0.802  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.960  -0.087  -0.560  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.861  -0.879  -0.356  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.523  -0.398  -0.100  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.179   0.865  -0.029  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.126   1.396   0.220  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.326   2.635   0.270  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.317   0.530   0.434  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.513   0.160   1.853  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.699  -0.693   2.082  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.061  -0.196   1.896  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.516   0.348   0.626  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.639   1.737   0.472  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.062   2.308  -0.704  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.385   1.527  -1.787  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.272   0.161  -1.662  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.847  -0.408  -0.479  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.098  -2.255  -0.407  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.354  -2.769  -0.648  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.438  -1.940  -0.849  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.688  -2.496  -1.089  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.631   1.858   0.053  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.456   1.975  -1.781  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.068   2.166  -1.015  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.853   0.987  -0.534  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.724  -1.130   0.053  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.985   1.588  -0.178  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.210   0.916  -0.020  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.116  -0.447  -0.119  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.560  -0.377   2.182  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.512   1.055   2.537  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.630  -1.653   1.448  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.576  -1.134   3.126  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.328   0.514   2.755  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.752  -1.089   2.147  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.389   2.352   1.316  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.131   3.394  -0.743  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.714   2.007  -2.698  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.530  -0.441  -2.523  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.760  -1.490  -0.384  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.249  -2.916  -0.250  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.502  -3.854  -0.682  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.795  -3.501  -1.115  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   45
END

HMDB0242311
     RDKit          3D
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0886    1.6455   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    0.2522   -1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.5862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -0.0866   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.8792   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.3984   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.8647   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.3964    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    2.6353    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.5299    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.1604    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -0.6928    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.1963    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163    0.3477    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7372    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.3077   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    1.5273   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.1613   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.4081   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.2548   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -2.7687   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -1.9403   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -2.4962   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    1.8578    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.9749   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    2.1657   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.9872   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.1303    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    1.5878   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    0.9158   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.4466   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.3765    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    1.0545    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.6527    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -1.1342    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.5143    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -1.0894    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    2.3516    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    3.3939   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    2.0067   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.4406   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -1.4897   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -2.9160   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -3.8542   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -3.5011   -1.1146 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  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₃

Average Molecular Weight

310.393

Monoisotopic Molecular Weight

310.156894568

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3

InChI Key

OKVCTOBWIAGOMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Ketone
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.62	ALOGPS
logP	5.17	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.58 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	170.942	30932474
DeepCCS	[M-H]-	168.584	30932474
DeepCCS	[M-2H]-	201.923	30932474
DeepCCS	[M+Na]+	177.159	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one	COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O	4302.0	Standard polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one	COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O	2672.4	Standard non polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one	COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O	2828.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3023.9	Semi standard non polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2775.0	Standard non polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3172.4	Standard polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3524.6	Semi standard non polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3223.5	Standard non polar	33892256
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3351.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mn-2930000000-cb21e06438b1331eb946	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 10V, Positive-QTOF	splash10-03di-0119000000-e4769b4f535ba959b856	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 20V, Positive-QTOF	splash10-03xu-2923000000-2fcca8ea3a7e5800c5b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 40V, Positive-QTOF	splash10-0006-6940000000-ac667a64f1e66ee5cde6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 10V, Negative-QTOF	splash10-0a4i-0019000000-f9e7cdf17ac440c3bf14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 20V, Negative-QTOF	splash10-0a4r-0914000000-903f960315ba5841bce4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 40V, Negative-QTOF	splash10-0a4u-1912000000-77c1b9fbcb9d4896e5d8	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

57620112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154481

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 (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one (HMDB0242311)

MOL for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

3D MOL for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

3D SDF for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

3D-SDF for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

PDB for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

3D PDB for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

SMILES for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

INCHI for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

Structure for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

3D Structure for HMDB0242311 ((1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra