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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:08 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032315

Secondary Accession Numbers

HMDB32315

Metabolite Identification

Common Name

Hexanal butane-2,3-diol acetal

Description

Hexanal 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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dimethyl-2-pentyl-1,3-dioxolane	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

4,5-dimethyl-2-pentyl-1,3-dioxolane

Traditional Name

4,5-dimethyl-2-pentyl-1,3-dioxolane

CAS Registry Number

155639-75-1

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 Key

CMOJDAJROWMHLQ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032315)
Cell membrane (HMDB: HMDB0032315)

Source

Endogenous

Endogenous (HMDB: HMDB0032315)

Exogenous

Food

Food (HMDB: HMDB0032315)

Exogenous (HMDB: HMDB0032315)

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
Water Solubility	0.76 g/L	ALOGPS
logP	3.07	ALOGPS
logP	3.05	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.85 m³·mol⁻¹	ChemAxon
Polarizability	21.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	141.352	31661259
DarkChem	[M-H]-	136.896	31661259
DeepCCS	[M+H]+	147.459	30932474
DeepCCS	[M-H]-	143.943	30932474
DeepCCS	[M-2H]-	181.621	30932474
DeepCCS	[M+Na]+	156.899	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.4	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.5 minutes	32390414
Predicted by Siyang on May 30, 2022	18.137 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2427.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	629.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	227.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	736.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	846.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1547.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1589.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanal butane-2,3-diol acetal	CCCCCC1OC(C)C(C)O1	1312.3	Standard polar	33892256
Hexanal butane-2,3-diol acetal	CCCCCC1OC(C)C(C)O1	1140.8	Standard non polar	33892256
Hexanal butane-2,3-diol acetal	CCCCCC1OC(C)C(C)O1	1150.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal butane-2,3-diol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9800000000-a0607c37f4d4717c4a29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal butane-2,3-diol acetal 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 - Hexanal butane-2,3-diol acetal 10V, Positive-QTOF	splash10-00di-2900000000-b1b7e1f4a5d695c88445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Positive-QTOF	splash10-05fr-7900000000-40dc9c1cf6aa186ab2cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Positive-QTOF	splash10-0596-9000000000-796495aeb93c7de292eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Negative-QTOF	splash10-00di-0900000000-00da0ccc90094488cb52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Negative-QTOF	splash10-00di-6900000000-cb4be9dd8cfd4ab3f826	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Negative-QTOF	splash10-05dm-9400000000-5ff5e72fa0e20783f645	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Negative-QTOF	splash10-00di-1900000000-c3430d2d974584a0d9b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Negative-QTOF	splash10-00di-7900000000-48ed5a8cfea0d7889e76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Negative-QTOF	splash10-002f-9400000000-904d1e761ac7868a8ff6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 10V, Positive-QTOF	splash10-00e9-9300000000-8a12e43551af43f35609	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 20V, Positive-QTOF	splash10-0596-9000000000-a31f58fffb2715b96fa1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal butane-2,3-diol acetal 40V, Positive-QTOF	splash10-052f-9000000000-c92a65b644c74727c4b7	2021-09-23	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

FDB009563

KNApSAcK ID

Not Available

Chemspider ID

9259492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11084346

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

(). EAFUS: Everything Added to Food in the United States.. .

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra