Hmdb loader

Showing metabocard for Acetaldehyde 1,3-octanediol acetal (HMDB0032155)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:10 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032155
Secondary Accession Numbers
  • HMDB32155
Metabolite Identification
Common NameAcetaldehyde 1,3-octanediol acetal
DescriptionAcetaldehyde 1,3-octanediol acetal, also known as 2-methyl-4-pentyl-1,3-dioxane, 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 Acetaldehyde 1,3-octanediol acetal.
Structure
Data?1563862227
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

 
  Mrv0541 02241221432D          

 12 12  0  0  0  0            999 V2000
   11.5205   -9.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205  -11.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205   -9.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8074  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

HMDB0032155
     RDKit          3D
Acetaldehyde 1,3-octanediol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.8553    0.4895    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.0818    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.3167   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.0680    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    0.1993   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.1289   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -1.5600   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.7915    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -0.6983    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.4946    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    1.5759    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.7522    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    1.5209   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    0.4849    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -0.1651   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.7224    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.9649    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.2594   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.4038   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.6425    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -1.1048    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.2503   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.4568   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.1472   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.0564   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.1098   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -2.6016    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -2.1821   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    0.4679   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.5837    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    1.5010    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.5131    0.7837 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  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
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

 
  Mrv0541 02241221432D          

 12 12  0  0  0  0            999 V2000
   11.5205   -9.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205  -11.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350  -10.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205   -9.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929  -11.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8074  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032155

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1CCOC(C)O1

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

> <INCHI_KEY>
NZTUUEJEMACERX-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22831203533683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-pentyl-1,3-dioxane

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.5784459629999996

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025348112442241

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
49.35

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-pentyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

HMDB0032155
     RDKit          3D
Acetaldehyde 1,3-octanediol acetal
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.8553    0.4895    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.0818    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.3167   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.0680    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    0.1993   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.1289   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -1.5600   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.7915    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -0.6983    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.4946    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    1.5759    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.7522    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    1.5209   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    0.4849    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -0.1651   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.7224    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.9649    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.2594   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.4038   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.6425    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -1.1048    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.2503   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.4568   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.1472   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.0564   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.1098   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -2.6016    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -2.1821   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    0.4679   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.5837    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    1.5010    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.5131    0.7837 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  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
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 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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PDB for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      21.505 -18.425   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.171 -19.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.171 -20.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.505 -21.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.839 -20.735   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.839 -19.195   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.505 -16.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172 -21.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506 -20.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.840 -21.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173 -20.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507 -21.505   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

COMPND    HMDB0032155
HETATM    1  C1  UNL     1      -4.855   0.489   0.300  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.487   0.082   0.805  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.512   0.317  -0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.090  -0.068   0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.210   0.199  -1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.242  -0.129  -0.843  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.470  -1.560  -0.501  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.742  -1.792   0.276  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.172  -0.698   0.983  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.056   0.495   0.310  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.765   1.576   1.058  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.678   0.752   0.170  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.755   1.521  -0.104  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.614   0.485   1.102  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.120  -0.165  -0.552  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.235   0.722   1.687  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.549  -0.965   1.112  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.824  -0.259  -1.194  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.545   1.404  -0.565  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.809   0.643   0.900  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.141  -1.105   0.420  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.356   1.250  -1.398  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.573  -0.457  -1.926  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.831   0.147  -1.741  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.600  -2.056  -0.027  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.610  -2.110  -1.479  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.523  -2.602   1.017  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.569  -2.182  -0.362  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.467   0.468  -0.719  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.432   2.584   0.726  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.662   1.501   2.158  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.856   1.513   0.784  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   25   26
CONECT    8    9   27   28
CONECT    9   10
CONECT   10   11   12   29
CONECT   11   30   31   32
END
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SMILES for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

CCCCCC1CCOC(C)O1
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INCHI for HMDB0032155 (Acetaldehyde 1,3-octanediol acetal)

InChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
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Synonyms
ValueSource
2-Methyl-4-pentyl-1,3-dioxaneHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name2-methyl-4-pentyl-1,3-dioxane
Traditional Name2-methyl-4-pentyl-1,3-dioxane
CAS Registry Number202188-43-0
SMILES
CCCCCC1CCOC(C)O1
InChI Identifier
InChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChI KeyNZTUUEJEMACERX-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-dioxanes
Alternative Parents
Substituents
  • Meta-dioxane
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point219.00 to 220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility169.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.858 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP3.13ALOGPS
logP2.58ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.35 m³·mol⁻¹ChemAxon
Polarizability21.23 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]+140.62431661259
DarkChem[M-H]-136.84231661259
DeepCCS[M+H]+146.51430932474
DeepCCS[M-H]-143.42830932474
DeepCCS[M-2H]-180.63930932474
DeepCCS[M+Na]+155.87430932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-146.732859911
AllCCS[M+HCOO]-148.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 5.7 minutes32390414
Predicted by Siyang on May 30, 202217.2581 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid26.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2306.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid575.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid359.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid744.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid745.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)97.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1554.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid469.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1473.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid510.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate571.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA573.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11355.2Standard polar33892256
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11176.1Standard non polar33892256
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11167.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-dd43e418262e9af538f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol 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 - Acetaldehyde 1,3-octanediol acetal 10V, Positive-QTOFsplash10-00di-7900000000-440b56a5c7a19294a01d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Positive-QTOFsplash10-03fr-6900000000-e25755629a2f2fd350642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Positive-QTOFsplash10-052f-9000000000-2a896488695f36cdad762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Negative-QTOFsplash10-00di-1900000000-a27c311d5acb56762fa12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Negative-QTOFsplash10-074i-9700000000-4e56c6beb792e41721a42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Negative-QTOFsplash10-0007-9100000000-9dfbb8d434f1e66d6fb42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Positive-QTOFsplash10-00di-8900000000-948c4b9172ba8f7bfcd62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Positive-QTOFsplash10-0006-9000000000-b074b1ddc6663cf1ed8f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Positive-QTOFsplash10-056v-9400000000-b4f3d30d41bd589eedaf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Negative-QTOFsplash10-00di-0900000000-ec18ef166f3f74a32deb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Negative-QTOFsplash10-00di-1900000000-f2ccc364b84e288792652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Negative-QTOFsplash10-002f-9400000000-24e635b3e2a9634b78dc2021-09-25Wishart 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 IDFDB008884
KNApSAcK IDNot Available
Chemspider ID9280962
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11105826
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .