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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:15 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035952

Secondary Accession Numbers

HMDB35952

Metabolite Identification

Common Name

Ximenoylacetone

Description

Ximenoylacetone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Ximenoylacetone has been detected, but not quantified in, herbs and spices. This could make ximenoylacetone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ximenoylacetone.

Structure

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


  Mrv0541 02241210472D          

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M  END

HMDB0035952
     RDKit          3D
Ximenoylacetone
 85 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210472D          

 31 30  0  0  0  0            999 V2000
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035952

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(31)27-28(2)30/h10-11H,3-9,12-27H2,1-2H3/b11-10-

> <INCHI_KEY>
OFVPQPWVGAMWFR-KHPPLWFESA-N

> <FORMULA>
C29H54O2

> <MOLECULAR_WEIGHT>
434.7379

> <EXACT_MASS>
434.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.23138684968637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20Z)-nonacos-20-ene-2,4-dione

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
10.891827262333333

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955857244432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968944

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
137.6565

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20Z)-nonacos-20-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035952
     RDKit          3D
Ximenoylacetone
 85 84  0  0  0  0  0  0  0  0999 V2000
   11.5603   -1.4919    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1612    2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -1.3763    2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -0.9320    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -0.0410    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.3775   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.1185   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    1.5507   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.2581   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    1.8755   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.6888   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.3009   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2739    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.7404   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.4002   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2111   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.3084   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    1.6954   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    1.9811   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    1.0217   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    1.1624    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.1947    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804    0.4581    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452   -0.5285    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5147   -0.2560    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248   -0.3705    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2245    0.5852    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524   -1.5899    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4334   -1.3130    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3494   -2.3890    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9024   -0.2291    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545   -1.9560    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5852   -1.7384    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579   -0.3947    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315   -3.1098    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   -2.5614    3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679   -0.4926    3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -2.0140    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.5023    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -1.8364    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9423   -0.5374   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    0.8996    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    1.0244   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -0.5270   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    0.5992    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    2.0665    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.6680   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.3175   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    3.1729    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.4738   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.9550   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.1282   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.2592   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.5459    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.5165    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.1447    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.0750   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.5956   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.9436   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -1.1898   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.4726   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.2400   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.0709   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.3687   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    2.4604   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.9718   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    3.0390   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.8570   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.3587   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.0300   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.8837    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.2093    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -0.8364    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.3519    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    0.2574    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    1.4665    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -1.5684    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.3305    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872    0.6934    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9351   -1.0666    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385   -2.4820    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668   -1.8431   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9308   -2.7079    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0829   -2.0256   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8064   -3.2887   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
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 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
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 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 28 81  1  0
 28 82  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.001  -2.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.335  -1.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.669  -2.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.004  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.338  -2.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.672  -1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.007  -2.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.341  -1.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.675  -2.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.012  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.012   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.677   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.343   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.009   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.675   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.341   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.006   0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.672   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.338   0.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.004   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.330   0.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.665   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.999   0.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.333   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.667   0.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.001   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.001   2.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.338  -0.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.675   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.012  -0.001   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.675   2.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0035952
HETATM    1  C1  UNL     1      11.560  -1.492   1.604  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.474  -2.161   2.366  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.238  -1.376   2.640  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.416  -0.932   1.482  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.061  -0.041   0.489  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.090   0.377  -0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.929   1.118  -0.063  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.974   1.551  -1.187  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.864   2.258  -0.563  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.617   1.876  -0.660  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.203   0.689  -1.412  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.511  -0.301  -0.476  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.295   0.274   0.169  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.280   0.740  -0.877  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.145  -0.400  -1.708  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.073  -0.211  -2.833  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.419   0.308  -2.612  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.631   1.695  -2.125  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.147   1.981  -2.052  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.827   1.022  -1.119  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.222   1.162   0.260  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.909   0.195   1.211  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.380   0.458   1.319  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.045  -0.529   2.285  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.515  -0.256   2.385  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.225  -0.371   1.094  1.00  0.00           C  
HETATM   27  O1  UNL     1      -9.225   0.585   0.338  1.00  0.00           O  
HETATM   28  C27 UNL     1      -9.952  -1.590   0.646  1.00  0.00           C  
HETATM   29  C28 UNL     1     -11.433  -1.313   0.556  1.00  0.00           C  
HETATM   30  C29 UNL     1     -12.349  -2.389   0.131  1.00  0.00           C  
HETATM   31  O2  UNL     1     -11.902  -0.229   0.823  1.00  0.00           O  
HETATM   32  H1  UNL     1      11.655  -1.956   0.601  1.00  0.00           H  
HETATM   33  H2  UNL     1      12.585  -1.738   2.070  1.00  0.00           H  
HETATM   34  H3  UNL     1      11.558  -0.395   1.608  1.00  0.00           H  
HETATM   35  H4  UNL     1      10.132  -3.110   1.846  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.913  -2.561   3.334  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.468  -0.493   3.311  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.571  -2.014   3.300  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.474  -0.502   1.907  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.057  -1.836   0.917  1.00  0.00           H  
HETATM   41  H10 UNL     1       9.942  -0.537  -0.020  1.00  0.00           H  
HETATM   42  H11 UNL     1       9.420   0.900   0.946  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.665   1.024  -1.319  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.789  -0.527  -1.216  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.358   0.599   0.709  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.308   2.067   0.374  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.778   0.668  -1.769  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.566   2.318  -1.760  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.131   3.173   0.023  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.831   2.474  -0.152  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.432   0.955  -2.206  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.961   0.128  -1.940  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.290  -1.259  -0.949  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.285  -0.546   0.327  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.849  -0.517   0.807  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.611   1.145   0.802  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.587   1.075  -0.219  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.653   1.596  -1.447  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.798  -0.944  -2.066  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.556  -1.190  -0.978  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.570   0.473  -3.602  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.147  -1.240  -3.339  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.116   0.071  -3.477  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.880  -0.369  -1.797  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.287   2.460  -2.903  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.208   1.972  -1.161  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.307   3.039  -1.762  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.518   1.857  -3.106  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.907   1.359  -1.097  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.797  -0.030  -1.484  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.152   0.884   0.224  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.374   2.209   0.582  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.683  -0.836   0.888  1.00  0.00           H  
HETATM   74  H43 UNL     1      -4.469   0.352   2.236  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.833   0.257   0.320  1.00  0.00           H  
HETATM   76  H45 UNL     1      -6.555   1.467   1.699  1.00  0.00           H  
HETATM   77  H46 UNL     1      -6.804  -1.568   2.018  1.00  0.00           H  
HETATM   78  H47 UNL     1      -6.595  -0.330   3.278  1.00  0.00           H  
HETATM   79  H48 UNL     1      -8.687   0.693   2.900  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.935  -1.067   3.051  1.00  0.00           H  
HETATM   81  H50 UNL     1      -9.738  -2.482   1.233  1.00  0.00           H  
HETATM   82  H51 UNL     1      -9.667  -1.843  -0.419  1.00  0.00           H  
HETATM   83  H52 UNL     1     -12.931  -2.708   1.031  1.00  0.00           H  
HETATM   84  H53 UNL     1     -13.083  -2.026  -0.614  1.00  0.00           H  
HETATM   85  H54 UNL     1     -11.806  -3.289  -0.221  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   10   49
CONECT   10   11   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   27   28
CONECT   28   29   81   82
CONECT   29   30   31   31
CONECT   30   83   84   85
END

HMDB0035952
     RDKit          3D
Ximenoylacetone
 85 84  0  0  0  0  0  0  0  0999 V2000
   11.5603   -1.4919    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1612    2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -1.3763    2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -0.9320    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -0.0410    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.3775   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.1185   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    1.5507   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.2581   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    1.8755   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.6888   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.3009   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2739    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.7404   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.4002   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2111   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.3084   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    1.6954   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    1.9811   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    1.0217   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    1.1624    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.1947    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804    0.4581    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452   -0.5285    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5147   -0.2560    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248   -0.3705    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2245    0.5852    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524   -1.5899    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4334   -1.3130    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3494   -2.3890    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9024   -0.2291    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545   -1.9560    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5852   -1.7384    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579   -0.3947    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315   -3.1098    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   -2.5614    3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679   -0.4926    3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -2.0140    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.5023    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -1.8364    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9423   -0.5374   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    0.8996    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    1.0244   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -0.5270   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    0.5992    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    2.0665    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.6680   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.3175   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    3.1729    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.4738   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.9550   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.1282   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.2592   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.5459    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.5165    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.1447    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.0750   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.5956   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.9436   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -1.1898   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.4726   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -1.2400   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.0709   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.3687   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    2.4604   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.9718   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    3.0390   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.8570   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.3587   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.0300   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.8837    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.2093    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -0.8364    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.3519    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    0.2574    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    1.4665    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -1.5684    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.3305    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872    0.6934    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9351   -1.0666    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385   -2.4820    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668   -1.8431   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9308   -2.7079    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0829   -2.0256   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8064   -3.2887   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 28 81  1  0
 28 82  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₄O₂

Average Molecular Weight

434.7379

Monoisotopic Molecular Weight

434.412380972

IUPAC Name

(20Z)-nonacos-20-ene-2,4-dione

Traditional Name

(20Z)-nonacos-20-ene-2,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O

InChI Identifier

InChI=1S/C29H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(31)27-28(2)30/h10-11H,3-9,12-27H2,1-2H3/b11-10-

InChI Key

OFVPQPWVGAMWFR-KHPPLWFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035952)
Cell membrane (HMDB: HMDB0035952)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035952)

Source

Exogenous

Exogenous (HMDB: HMDB0035952)

Food

Food (HMDB: HMDB0035952)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035952)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035952)

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
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.72	ALOGPS
logP	10.89	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	137.66 m³·mol⁻¹	ChemAxon
Polarizability	59.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	220.0	30932474
DeepCCS	[M-H]-	217.45	30932474
DeepCCS	[M-2H]-	250.653	30932474
DeepCCS	[M+Na]+	226.415	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	224.9	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	224.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ximenoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O	3661.5	Standard polar	33892256
Ximenoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O	3239.4	Standard non polar	33892256
Ximenoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O	3219.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ximenoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	3432.4	Semi standard non polar	33892256
Ximenoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	3255.5	Standard non polar	33892256
Ximenoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	3403.8	Semi standard non polar	33892256
Ximenoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	3207.7	Standard non polar	33892256
Ximenoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	3442.4	Semi standard non polar	33892256
Ximenoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	3247.7	Standard non polar	33892256
Ximenoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	3384.3	Semi standard non polar	33892256
Ximenoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	3210.9	Standard non polar	33892256
Ximenoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3413.1	Semi standard non polar	33892256
Ximenoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3274.9	Standard non polar	33892256
Ximenoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	3504.4	Semi standard non polar	33892256
Ximenoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	3287.3	Standard non polar	33892256
Ximenoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3387.1	Semi standard non polar	33892256
Ximenoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3269.1	Standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	3674.5	Semi standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	3403.4	Standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	3629.3	Semi standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	3318.2	Standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	3691.3	Semi standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	3395.0	Standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	3640.6	Semi standard non polar	33892256
Ximenoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	3343.6	Standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3935.2	Semi standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.9	Standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4036.4	Semi standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3588.9	Standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3881.3	Semi standard non polar	33892256
Ximenoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3537.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ximenoylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9333000000-4e9ccb51491cd7cb2800	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ximenoylacetone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ximenoylacetone 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 - Ximenoylacetone 10V, Positive-QTOF	splash10-00kr-0002900000-031a3520e07cdf907290	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 20V, Positive-QTOF	splash10-004r-3219200000-313eba9e8638de7af4b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 40V, Positive-QTOF	splash10-054p-5349000000-dafe8315d9ab20329cfc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 10V, Negative-QTOF	splash10-001i-1001900000-fbf89db927ad8c27987b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 20V, Negative-QTOF	splash10-001i-6004900000-747e57e963d003af7a7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 40V, Negative-QTOF	splash10-0a59-9002000000-1bc93bd23d55f64451b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 10V, Negative-QTOF	splash10-001i-2000900000-b832292fd6761b991dd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 20V, Negative-QTOF	splash10-0a59-9000400000-542be167384f5b56022a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 40V, Negative-QTOF	splash10-0a4i-9000000000-dc1ef81508a3ea24c470	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 10V, Positive-QTOF	splash10-000i-2005900000-9fd022e7a8397f33e1e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 20V, Positive-QTOF	splash10-0002-9307300000-3e129fd250e031b1966b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ximenoylacetone 40V, Positive-QTOF	splash10-0a4l-9100000000-f2ed47d48bcec18c44f3	2021-09-24	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

FDB014755

KNApSAcK ID

Not Available

Chemspider ID

30777151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15463585

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

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

Showing metabocard for Ximenoylacetone (HMDB0035952)

MOL for HMDB0035952 (Ximenoylacetone)

3D MOL for HMDB0035952 (Ximenoylacetone)

3D SDF for HMDB0035952 (Ximenoylacetone)

3D-SDF for HMDB0035952 (Ximenoylacetone)

PDB for HMDB0035952 (Ximenoylacetone)

3D PDB for HMDB0035952 (Ximenoylacetone)

SMILES for HMDB0035952 (Ximenoylacetone)

INCHI for HMDB0035952 (Ximenoylacetone)

Structure for HMDB0035952 (Ximenoylacetone)

3D Structure for HMDB0035952 (Ximenoylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra