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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:04 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032302

Secondary Accession Numbers

HMDB32302

Metabolite Identification

Common Name

Heptanal propyleneglycol acetal

Description

Heptanal propyleneglycol acetal, also known as 2-hexyl-4-methyl-1,3-dioxolan, 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 Heptanal propyleneglycol acetal.

Structure

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

HMDB0032302
     RDKit          3D
Heptanal propyleneglycol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.1115    0.1666    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.3863    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.7470   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.2368   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.6922   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0376   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.8817    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.3491   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.8102   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.4158    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    0.9512    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.1445    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.1214    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.3384    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -0.6321    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0401    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.9554   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.4100   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.3835    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.2851   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    1.0848   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.5874   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.1370   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.9270   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.3554    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.7437    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.4839    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -0.5364   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.2222   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    2.0519    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.5116    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.7043    0.5613 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  1  0
 10 11  1  0
 10 12  1  0
 12  7  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
  6 25  1  0
  7 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

HMDB0032302
     RDKit          3D
Heptanal propyleneglycol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.1115    0.1666    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.3863    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.7470   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.2368   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.6922   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0376   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.8817    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.3491   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.8102   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.4158    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    0.9512    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.1445    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.1214    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.3384    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -0.6321    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0401    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.9554   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.4100   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.3835    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.2851   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    1.0848   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.5874   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.1370   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.9270   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.3554    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.7437    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.4839    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -0.5364   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.2222   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    2.0519    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.5116    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.7043    0.5613 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  1  0
 10 11  1  0
 10 12  1  0
 12  7  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
  6 25  1  0
  7 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      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.661   6.397   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.907   8.555   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    2    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    HMDB0032302
HETATM    1  C1  UNL     1       4.111   0.167   1.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.233  -0.386   0.153  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.555   0.747  -0.575  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.704   0.237  -1.697  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.652  -0.692  -1.172  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.219   0.038  -0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.317  -0.882   0.354  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.128  -1.349  -0.648  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.406  -0.810  -0.439  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.043   0.416   0.403  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.216   0.951   1.149  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.068  -0.145   1.234  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.554   1.121   0.996  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.437   0.338   2.177  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.847  -0.632   1.515  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.501  -1.040   0.657  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.913  -0.955  -0.511  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.329   1.410  -1.052  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.053   1.384   0.153  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.340  -0.285  -2.475  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.198   1.085  -2.247  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.152  -1.587  -0.704  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.039  -1.137  -1.998  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.627   0.927  -0.667  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.446   0.355   0.668  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.803  -1.744   0.822  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.995  -1.484   0.223  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.918  -0.536  -1.360  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.625   1.222  -0.235  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.186   2.052   1.201  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.370   0.512   2.148  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.145   0.704   0.561  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   24   25
CONECT    7    8   12   26
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   12   29
CONECT   11   30   31   32
END

HMDB0032302
     RDKit          3D
Heptanal propyleneglycol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.1115    0.1666    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.3863    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.7470   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.2368   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.6922   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0376   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.8817    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.3491   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.8102   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.4158    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    0.9512    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.1445    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.1214    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.3384    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -0.6321    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0401    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.9554   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.4100   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.3835    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.2851   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    1.0848   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.5874   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.1370   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.9270   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.3554    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.7437    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.4839    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -0.5364   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.2222   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    2.0519    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.5116    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.7043    0.5613 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  1  0
 10 11  1  0
 10 12  1  0
 12  7  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
  6 25  1  0
  7 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
2-Hexyl-4-methyl-1,3-dioxolan	HMDB
2-Hexyl-4-methyl-1,3-dioxolane	HMDB
Heptanal, cyclic propylene acetal	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

2-hexyl-4-methyl-1,3-dioxolane

Traditional Name

2-hexyl-4-methyl-1,3-dioxolane

CAS Registry Number

4351-10-4

SMILES

CCCCCCC1OCC(C)O1

InChI Identifier

InChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3

InChI Key

GFNFPBSXMBRHRU-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

Cellular substructure

Membrane (HMDB: HMDB0032302)
Cell membrane (HMDB: HMDB0032302)

Source

Endogenous

Endogenous (HMDB: HMDB0032302)

Exogenous

Food

Food (HMDB: HMDB0032302)

Exogenous (HMDB: HMDB0032302)

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	0.47 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.08	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4	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	5	ChemAxon
Refractivity	49.03 m³·mol⁻¹	ChemAxon
Polarizability	21.45 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]+	139.909	31661259
DarkChem	[M-H]-	137.681	31661259
DeepCCS	[M+H]+	148.435	30932474
DeepCCS	[M-H]-	145.391	30932474
DeepCCS	[M-2H]-	182.603	30932474
DeepCCS	[M+Na]+	157.829	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptanal propyleneglycol acetal	CCCCCCC1OCC(C)O1	1380.6	Standard polar	33892256
Heptanal propyleneglycol acetal	CCCCCCC1OCC(C)O1	1183.1	Standard non polar	33892256
Heptanal propyleneglycol acetal	CCCCCCC1OCC(C)O1	1211.7	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 - Heptanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9200000000-3057b639679868d4dd3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptanal propyleneglycol 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 - Heptanal propyleneglycol acetal 10V, Positive-QTOF	splash10-00di-2900000000-c3b699a3aa03651ab5ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 20V, Positive-QTOF	splash10-00di-9800000000-f801a912802e9e19d40b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 40V, Positive-QTOF	splash10-0006-9000000000-f799a9df4cc06425266c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 10V, Negative-QTOF	splash10-00di-0900000000-9e8c4d0b741ff11e92d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 20V, Negative-QTOF	splash10-00di-9800000000-ec8b6551128dcd9dc54f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 40V, Negative-QTOF	splash10-01p5-9400000000-2a48cdd82e424233d489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 10V, Positive-QTOF	splash10-05fu-9400000000-25c98a6fa411bedd9ab3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 20V, Positive-QTOF	splash10-052f-9000000000-7f880dbeab5e6a0f78e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 40V, Positive-QTOF	splash10-0006-9000000000-7892f9f6d42f2cb67995	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 10V, Negative-QTOF	splash10-00di-1900000000-760e029d6f5bee032e52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 20V, Negative-QTOF	splash10-00di-1900000000-dd9e2a21da6ba93c19ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanal propyleneglycol acetal 40V, Negative-QTOF	splash10-052f-9200000000-a5d219406d866c8ef28d	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

FDB009546

KNApSAcK ID

Not Available

Chemspider ID

19175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20357

PDB ID

Not Available

ChEBI ID

120941

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 Heptanal propyleneglycol acetal (HMDB0032302)

MOL for HMDB0032302 (Heptanal propyleneglycol acetal)

3D MOL for HMDB0032302 (Heptanal propyleneglycol acetal)

3D SDF for HMDB0032302 (Heptanal propyleneglycol acetal)

3D-SDF for HMDB0032302 (Heptanal propyleneglycol acetal)

PDB for HMDB0032302 (Heptanal propyleneglycol acetal)

3D PDB for HMDB0032302 (Heptanal propyleneglycol acetal)

SMILES for HMDB0032302 (Heptanal propyleneglycol acetal)

INCHI for HMDB0032302 (Heptanal propyleneglycol acetal)

Structure for HMDB0032302 (Heptanal propyleneglycol acetal)

3D Structure for HMDB0032302 (Heptanal propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra