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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:43 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031664

Secondary Accession Numbers

HMDB31664

Metabolite Identification

Common Name

Alnustone

Description

Alnustone 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 Alnustone.

Structure

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

HMDB0031664
     RDKit          3D
Alnustone
 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.7272   -3.3583   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.1856   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.9095   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6835   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.4267   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.2060   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.0530    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    1.3542    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    1.7758    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936    0.9423    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -0.3092   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.7036   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -1.1517   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0240    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0101    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.3418    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.2577    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.8725    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    0.5561    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3731    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -2.6586   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.0363   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9427   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.5900   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.9759    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    2.7534    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    1.2662    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -0.9536   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -1.7193   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.4969   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.1721   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -1.9885    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.7092    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.6918    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    3.3151    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    2.6303    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480    0.2442    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.3999    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv1652308212018182D          

 20 21  0  0  0  0            999 V2000
10002.156910000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4421 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.729410000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0146 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.729410001.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.300710000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5867 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872610000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1592 9999.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.444710000.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7302 9999.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7302 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4446 9998.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1592 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2996 9999.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.585110000.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8706 9999.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8705 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5850 9998.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2996 9999.1559    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  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031664

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCC1=CC=CC=C1)\C=C\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+

> <INCHI_KEY>
OWMJDOUOHDOUFG-FNCQTZNRSA-N

> <FORMULA>
C19H18O

> <MOLECULAR_WEIGHT>
262.352

> <EXACT_MASS>
262.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.291370637281947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.271835940666666

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6983306107203395

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
86.25250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031664
     RDKit          3D
Alnustone
 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.7272   -3.3583   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.1856   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.9095   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6835   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.4267   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.2060   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.0530    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    1.3542    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    1.7758    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936    0.9423    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -0.3092   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.7036   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -1.1517   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0240    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0101    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.3418    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.2577    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.8725    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    0.5561    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3731    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -2.6586   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.0363   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9427   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.5900   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.9759    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    2.7534    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    1.2662    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -0.9536   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -1.7193   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.4969   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.1721   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -1.9885    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.7092    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.6918    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    3.3151    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    2.6303    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480    0.2442    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.3999    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 21-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-AUG-20         0                                  
HETATM    1  C   UNK     0    8670.6938667.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3598666.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.0288667.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.6948666.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8668.0288668.937   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8665.3618667.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.0298666.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.6968667.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3648666.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.0308667.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.6968666.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.6968665.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8660.0308664.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8661.3648665.091   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8674.6938666.631   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8673.3598667.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.0258666.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8672.0258665.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.3598664.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8674.6938665.091   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10   14    8                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   16   20                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    1                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0031664
HETATM    1  O1  UNL     1      -1.727  -3.358  -1.235  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.364  -2.186  -0.978  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.042  -1.909  -0.793  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.508  -0.684  -0.457  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.865  -0.427  -0.294  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.031  -0.206  -0.154  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.369   0.053   0.007  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.683   1.354   0.554  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.947   1.776   0.769  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.994   0.942   0.459  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.760  -0.309  -0.066  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.467  -0.704  -0.271  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.414  -1.152  -0.886  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.889  -1.024   0.524  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.958   0.010   0.633  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.674   1.342   0.831  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.699   2.258   0.899  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.039   1.872   0.773  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.301   0.556   0.582  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.270  -0.373   0.510  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.780  -2.659  -0.920  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.312   0.036  -0.342  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.661   0.943  -0.040  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.216  -1.590  -0.393  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.856   1.976   0.792  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.208   2.753   1.183  1.00  0.00           H  
HETATM   27  H7  UNL     1       8.006   1.266   0.626  1.00  0.00           H  
HETATM   28  H8  UNL     1       7.582  -0.954  -0.299  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.363  -1.719  -0.702  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.280  -1.497  -1.527  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.070  -0.172  -1.308  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.321  -1.988   0.851  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.066  -0.709   1.211  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.667   1.692   0.932  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.546   3.315   1.046  1.00  0.00           H  
HETATM   36  H16 UNL     1      -6.834   2.630   0.825  1.00  0.00           H  
HETATM   37  H17 UNL     1      -7.348   0.244   0.480  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.561  -1.400   0.364  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   12
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   29
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   16   16   20
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   38
END

HMDB0031664
     RDKit          3D
Alnustone
 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.7272   -3.3583   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.1856   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.9095   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6835   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.4267   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.2060   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.0530    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    1.3542    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    1.7758    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936    0.9423    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -0.3092   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.7036   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -1.1517   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0240    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0101    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.3418    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.2577    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.8725    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    0.5561    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.3731    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -2.6586   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.0363   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9427   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.5900   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.9759    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    2.7534    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    1.2662    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -0.9536   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -1.7193   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.4969   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.1721   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -1.9885    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.7092    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.6918    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    3.3151    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    2.6303    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480    0.2442    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.3999    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one	HMDB
Alnustone	HMDB

Chemical Formula

C₁₉H₁₈O

Average Molecular Weight

262.352

Monoisotopic Molecular Weight

262.1357652

IUPAC Name

(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one

Traditional Name

(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one

CAS Registry Number

33457-62-4

SMILES

O=C(CCC1=CC=CC=C1)\C=C\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+

InChI Key

OWMJDOUOHDOUFG-FNCQTZNRSA-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
Styrene
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031664)

Cellular substructure

Membrane (HMDB: HMDB0031664)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031664)

Source

Endogenous

Endogenous (HMDB: HMDB0031664)

Plant

Plant (HMDB: HMDB0031664)

Exogenous

Food

Food (HMDB: HMDB0031664)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	63 - 63.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	4.86	ALOGPS
logP	5.27	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.25 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	163.665	30932474
DeepCCS	[M-H]-	161.307	30932474
DeepCCS	[M-2H]-	194.193	30932474
DeepCCS	[M+Na]+	169.758	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alnustone	O=C(CCC1=CC=CC=C1)\C=C\C=C\C1=CC=CC=C1	3451.4	Standard polar	33892256
Alnustone	O=C(CCC1=CC=CC=C1)\C=C\C=C\C1=CC=CC=C1	2272.0	Standard non polar	33892256
Alnustone	O=C(CCC1=CC=CC=C1)\C=C\C=C\C1=CC=CC=C1	2480.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alnustone,1TMS,isomer #1	C[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/C=C/C1=CC=CC=C1	2680.2	Semi standard non polar	33892256
Alnustone,1TMS,isomer #1	C[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/C=C/C1=CC=CC=C1	2368.0	Standard non polar	33892256
Alnustone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/C=C/C1=CC=CC=C1	2911.0	Semi standard non polar	33892256
Alnustone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/C=C/C1=CC=CC=C1	2606.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alnustone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alnustone 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 - Alnustone 10V, Negative-QTOF	splash10-03di-0090000000-3d6ff67a55d3ebde414d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnustone 20V, Negative-QTOF	splash10-06r6-6390000000-9c950811cf2631fb4dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnustone 40V, Negative-QTOF	splash10-004l-6920000000-a3961d7bb3f49a43ee1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnustone 10V, Positive-QTOF	splash10-03di-0190000000-20b9fa29200e9c7116f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnustone 20V, Positive-QTOF	splash10-0929-1950000000-37b2abdfadec1a54586d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnustone 40V, Positive-QTOF	splash10-0a6r-2900000000-6f153bc04d41177e2fbc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008324

KNApSAcK ID

C00055196

Chemspider ID

4476441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827341

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Alnustone (HMDB0031664)

MOL for HMDB0031664 (Alnustone)

3D MOL for HMDB0031664 (Alnustone)

3D SDF for HMDB0031664 (Alnustone)

3D-SDF for HMDB0031664 (Alnustone)

PDB for HMDB0031664 (Alnustone)

3D PDB for HMDB0031664 (Alnustone)

SMILES for HMDB0031664 (Alnustone)

INCHI for HMDB0031664 (Alnustone)

Structure for HMDB0031664 (Alnustone)

3D Structure for HMDB0031664 (Alnustone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra