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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:09 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032318

Secondary Accession Numbers

HMDB32318

Metabolite Identification

Common Name

Hexanal octane-1,3-diol acetal

Description

Hexanal octane-1,3-diol acetal belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-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 octane-1,3-diol acetal.

Structure

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

HMDB0032318
     RDKit          3D
Hexanal octane-1,3-diol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.5721   -0.0251    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.3733   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.5785   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.5672   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.8061   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.8305   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.4328    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.7124    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.1950    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2678   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.2204   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -0.1426   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.3718    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.0900    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.4180    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.0222   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.1403    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -0.6291    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.0362    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.4261   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2896   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.2768   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    1.5910   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9420    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.2670   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.5024   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.1852   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.8511   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.2639    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -0.1535    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.0104    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.5740    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.3933   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.2798   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.3065   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.2566   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2377   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.1278    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.4469    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2412    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.2145    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    0.9043    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126   -0.4319   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    1.1937   -0.6221 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv0541 05061306272D          

 16 16  0  0  0  0            999 V2000
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032318

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1CCOC(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
JTGGXBHDIVDFHP-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.3164874518847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dipentyl-1,3-dioxane

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.549025086

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.027352999780301

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.62180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dipentyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032318
     RDKit          3D
Hexanal octane-1,3-diol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.5721   -0.0251    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.3733   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.5785   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.5672   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.8061   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.8305   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.4328    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.7124    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.1950    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2678   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.2204   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -0.1426   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.3718    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.0900    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.4180    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.0222   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.1403    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -0.6291    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.0362    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.4261   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2896   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.2768   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    1.5910   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9420    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.2670   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.5024   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.1852   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.8511   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.2639    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -0.1535    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.0104    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.5740    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.3933   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.2798   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.3065   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.2566   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2377   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.1278    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.4469    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2412    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.2145    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    0.9043    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126   -0.4319   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    1.1937   -0.6221 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  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      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13    9   11   16                                                  
CONECT   14   10   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0032318
HETATM    1  C1  UNL     1      -5.572  -0.025   0.751  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.354  -0.373  -0.703  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.383   0.579  -1.366  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.036   0.567  -0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.395  -0.806  -0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.051  -0.830  -0.106  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.108  -0.433   1.359  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.103   0.712   1.518  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.129   0.195   1.094  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.114  -0.268  -0.192  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.214   0.220  -1.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.568  -0.143  -0.602  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.959   0.372   0.741  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.393  -0.090   1.058  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.375   0.418   0.049  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.146   0.022  -0.731  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.647  -0.140   1.362  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.418  -0.629   1.133  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.879   1.036   0.858  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.004  -1.426  -0.764  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.339  -0.290  -1.200  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.252   0.277  -2.418  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.822   1.591  -1.279  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.140   0.942   0.319  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.385   1.267  -1.274  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.054  -1.502  -0.173  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.295  -1.185  -1.780  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.648  -1.851  -0.184  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.690  -1.264   2.000  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.107  -0.153   1.695  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.016   1.010   2.570  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.398   1.574   0.868  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.193  -1.393  -0.132  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.084  -0.280  -2.086  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.126   1.306  -1.311  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.653  -1.257  -0.647  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.302   0.238  -1.371  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.351  -0.128   1.551  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.831   1.447   0.852  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.593   0.241   2.089  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.336  -1.215   1.064  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.232   0.904   0.588  1.00  0.00           H  
HETATM   43  H27 UNL     1       6.813  -0.432  -0.498  1.00  0.00           H  
HETATM   44  H28 UNL     1       5.942   1.194  -0.622  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   16   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   16   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   42   43   44
END

HMDB0032318
     RDKit          3D
Hexanal octane-1,3-diol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.5721   -0.0251    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.3733   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.5785   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.5672   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.8061   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.8305   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.4328    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.7124    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.1950    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2678   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.2204   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -0.1426   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.3718    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.0900    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.4180    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.0222   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.1403    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -0.6291    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.0362    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.4261   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.2896   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.2768   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    1.5910   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9420    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.2670   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.5024   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.1852   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.8511   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.2639    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -0.1535    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.0104    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.5740    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.3933   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.2798   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.3065   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.2566   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2377   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.1278    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.4469    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2412    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.2145    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    0.9043    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126   -0.4319   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    1.1937   -0.6221 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4S,6R)-4-Hexyl-2,6-dimethyl-1,3-dioxane	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2,4-dipentyl-1,3-dioxane

Traditional Name

2,4-dipentyl-1,3-dioxane

CAS Registry Number

202188-46-3

SMILES

CCCCCC1CCOC(CCCCC)O1

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3

InChI Key

JTGGXBHDIVDFHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0032318)

Cellular substructure

Membrane (HMDB: HMDB0032318)

Source

Endogenous

Endogenous (HMDB: HMDB0032318)

Exogenous

Food

Food (HMDB: HMDB0032318)

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	0.0052 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.55	ChemAxon
logS	-4.6	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	8	ChemAxon
Refractivity	67.62 m³·mol⁻¹	ChemAxon
Polarizability	29.32 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]+	156.246	31661259
DarkChem	[M-H]-	153.169	31661259
DeepCCS	[M+H]+	160.706	30932474
DeepCCS	[M-H]-	156.835	30932474
DeepCCS	[M-2H]-	194.251	30932474
DeepCCS	[M+Na]+	169.914	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	165.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanal octane-1,3-diol acetal	CCCCCC1CCOC(CCCCC)O1	1772.6	Standard polar	33892256
Hexanal octane-1,3-diol acetal	CCCCCC1CCOC(CCCCC)O1	1514.3	Standard non polar	33892256
Hexanal octane-1,3-diol acetal	CCCCCC1CCOC(CCCCC)O1	1539.5	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 octane-1,3-diol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5900000000-e11e618ada7fc5a09a76	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal octane-1,3-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 octane-1,3-diol acetal 10V, Negative-QTOF	splash10-004i-0290000000-f5f251ec0778a167883a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Negative-QTOF	splash10-00or-2920000000-e725c5d358734d6a22b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Negative-QTOF	splash10-000t-9500000000-31cdeb533afb454e3c24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Negative-QTOF	splash10-004i-0090000000-aaa1334bcdf77ff34dd1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Negative-QTOF	splash10-004i-0290000000-536e51782ffcb3f062db	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Negative-QTOF	splash10-004j-4910000000-fa05ffd2102305b80433	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Positive-QTOF	splash10-004i-9570000000-e7d2b63ca35276247523	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Positive-QTOF	splash10-03fs-8900000000-32276b88a69e49be0a3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Positive-QTOF	splash10-052f-9100000000-ab62af39ef75d749df25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Positive-QTOF	splash10-004i-3090000000-5df126ace4d073cfd2ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Positive-QTOF	splash10-055o-9020000000-2191cd08f8e1d6330cb8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Positive-QTOF	splash10-0a5c-9000000000-5e1841095730101e5e7a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009566

KNApSAcK ID

Not Available

Chemspider ID

13474667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526993

PDB ID

Not Available

ChEBI ID

542954

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 octane-1,3-diol acetal (HMDB0032318)

MOL for HMDB0032318 (Hexanal octane-1,3-diol acetal)

3D MOL for HMDB0032318 (Hexanal octane-1,3-diol acetal)

3D SDF for HMDB0032318 (Hexanal octane-1,3-diol acetal)

3D-SDF for HMDB0032318 (Hexanal octane-1,3-diol acetal)

PDB for HMDB0032318 (Hexanal octane-1,3-diol acetal)

3D PDB for HMDB0032318 (Hexanal octane-1,3-diol acetal)

SMILES for HMDB0032318 (Hexanal octane-1,3-diol acetal)

INCHI for HMDB0032318 (Hexanal octane-1,3-diol acetal)

Structure for HMDB0032318 (Hexanal octane-1,3-diol acetal)

3D Structure for HMDB0032318 (Hexanal octane-1,3-diol acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra