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Showing metabocard for Hexanal butane-2,3-diol acetal (HMDB0032315)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:08 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032315
Secondary Accession Numbers
  • HMDB32315
Metabolite Identification
Common NameHexanal butane-2,3-diol acetal
DescriptionHexanal butane-2,3-diol acetal, also known as 4,5-dimethyl-2-pentyl-1,3-dioxolane, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Hexanal butane-2,3-diol acetal.
Structure
Data?1563862247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032315 (Hexanal butane-2,3-diol acetal)


  Mrv0541 05061306272D          

 12 12  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032315 (Hexanal butane-2,3-diol acetal)

HMDB0032315
     RDKit          3D
Hexanal butane-2,3-diol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9308   -1.3813    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.0008    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.2775   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.1370   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.4240   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.3321   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.8932   -0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6308    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.1294   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.8826    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.3934    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.2225    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.4635    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -1.6499    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -2.1120   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.7198    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    0.1205   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.4122   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    1.3051   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.8510    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.9044    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.4307   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.2899   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.5932   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.0856    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -2.2061   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -0.8702   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.5959    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.2430   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    2.4747    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.1949    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    0.9163    1.9462 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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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3D SDF for HMDB0032315 (Hexanal butane-2,3-diol acetal)


  Mrv0541 05061306272D          

 12 12  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032315

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OC(C)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
CMOJDAJROWMHLQ-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.444575867569945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-2-pentyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.0494119816666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0539449352901995

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
48.848200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-pentyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032315 (Hexanal butane-2,3-diol acetal)

HMDB0032315
     RDKit          3D
Hexanal butane-2,3-diol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9308   -1.3813    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.0008    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.2775   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.1370   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.4240   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.3321   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.8932   -0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6308    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.1294   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.8826    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.3934    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.2225    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.4635    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -1.6499    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -2.1120   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.7198    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    0.1205   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.4122   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    1.3051   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.8510    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.9044    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.4307   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.2899   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.5932   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.0856    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -2.2061   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -0.8702   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.5959    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.2430   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    2.4747    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.1949    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    0.9163    1.9462 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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

PDB for HMDB0032315 (Hexanal butane-2,3-diol acetal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.255   5.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.893   6.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.217   9.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.589   6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.256   6.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.590   5.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.361   6.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.591   7.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.924   6.035   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.331   5.409   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.085   7.567   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   11                                                  
CONECT    9    3    8   12                                                  
CONECT   10    7   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032315 (Hexanal butane-2,3-diol acetal)

COMPND    HMDB0032315
HETATM    1  C1  UNL     1       3.931  -1.381   0.738  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.003  -0.001   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.902   0.277  -0.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.528   0.137  -0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.507   0.424  -1.232  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.908   0.332  -0.774  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.287  -0.893  -0.294  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.470  -0.631   0.430  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.682  -1.129  -0.321  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.554   0.883   0.472  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.078   1.393   1.784  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.216   1.223   0.255  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.265  -1.464   1.614  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.976  -1.650   1.066  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.673  -2.112  -0.051  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.983   0.720   1.002  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.962   0.121  -0.382  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.029  -0.412  -1.693  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.062   1.305  -1.223  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.453  -0.851   0.269  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.505   0.904   0.624  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.686   1.431  -1.645  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.636  -0.290  -2.072  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.577   0.593  -1.620  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.448  -1.086   1.424  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.870  -2.206  -0.165  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.639  -0.870  -1.397  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.566  -0.596   0.093  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.125   1.243  -0.403  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.266   2.475   1.670  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.350   1.195   2.573  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.067   0.916   1.946  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   12   24
CONECT    7    8
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   11   12   29
CONECT   11   30   31   32
END
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SMILES for HMDB0032315 (Hexanal butane-2,3-diol acetal)

CCCCCC1OC(C)C(C)O1
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INCHI for HMDB0032315 (Hexanal butane-2,3-diol acetal)

InChI=1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3
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Synonyms
ValueSource
4,5-Dimethyl-2-pentyl-1,3-dioxolaneHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name4,5-dimethyl-2-pentyl-1,3-dioxolane
Traditional Name4,5-dimethyl-2-pentyl-1,3-dioxolane
CAS Registry Number155639-75-1
SMILES
CCCCCC1OC(C)C(C)O1
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3
InChI KeyCMOJDAJROWMHLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP3.07ALOGPS
logP3.05ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.85 m³·mol⁻¹ChemAxon
Polarizability21.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.35231661259
DarkChem[M-H]-136.89631661259
DeepCCS[M+H]+147.45930932474
DeepCCS[M-H]-143.94330932474
DeepCCS[M-2H]-181.62130932474
DeepCCS[M+Na]+156.89930932474
AllCCS[M+H]+142.632859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+146.432859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-144.732859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-147.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexanal butane-2,3-diol acetalCCCCCC1OC(C)C(C)O11312.3Standard polar33892256
Hexanal butane-2,3-diol acetalCCCCCC1OC(C)C(C)O11140.8Standard non polar33892256
Hexanal butane-2,3-diol acetalCCCCCC1OC(C)C(C)O11150.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal butane-2,3-diol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9800000000-a0607c37f4d4717c4a292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal butane-2,3-diol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Positive-QTOFsplash10-00di-2900000000-b1b7e1f4a5d695c884452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Positive-QTOFsplash10-05fr-7900000000-40dc9c1cf6aa186ab2cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Positive-QTOFsplash10-0596-9000000000-796495aeb93c7de292eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Negative-QTOFsplash10-00di-0900000000-00da0ccc90094488cb522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Negative-QTOFsplash10-00di-6900000000-cb4be9dd8cfd4ab3f8262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Negative-QTOFsplash10-05dm-9400000000-5ff5e72fa0e20783f6452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Negative-QTOFsplash10-00di-1900000000-c3430d2d974584a0d9b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Negative-QTOFsplash10-00di-7900000000-48ed5a8cfea0d7889e762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Negative-QTOFsplash10-002f-9400000000-904d1e761ac7868a8ff62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Positive-QTOFsplash10-00e9-9300000000-8a12e43551af43f356092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Positive-QTOFsplash10-0596-9000000000-a31f58fffb2715b96fa12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Positive-QTOFsplash10-052f-9000000000-c92a65b644c74727c4b72021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009563
KNApSAcK IDNot Available
Chemspider ID9259492
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11084346
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .