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Showing metabocard for Undecanal propyleneglycol acetal (HMDB0032548)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:25 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032548
Secondary Accession Numbers
  • HMDB32548
Metabolite Identification
Common NameUndecanal propyleneglycol acetal
DescriptionUndecanal propyleneglycol acetal 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 Undecanal propyleneglycol acetal.
Structure
Data?1563862274
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032548 (Undecanal propyleneglycol acetal)


  Mrv0541 05061306332D          

 16 16  0  0  0  0            999 V2000
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  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
Download

3D MOL for HMDB0032548 (Undecanal propyleneglycol acetal)

HMDB0032548
     RDKit          3D
Undecanal propyleneglycol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.7649    1.2959    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.0657   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9615   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1751    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.3178    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5639   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.9386   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.0402    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.2947   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.3863    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6165   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.3420   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5256    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.8897   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1988    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.4569    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    1.3889   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.2519    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.1944   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9474   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.8982   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8071   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.0192    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.1258   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.5883    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.1633    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.4918   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.2884   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.2591    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.5650    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0221   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8432   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.1390    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.9032    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.2848   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.4789   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1803    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.0942   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.2992   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.6349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9413   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.6485   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    2.1270    0.3113 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
 14 16  1  0
 16 11  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
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END
Download

3D SDF for HMDB0032548 (Undecanal propyleneglycol acetal)


  Mrv0541 05061306332D          

 16 16  0  0  0  0            999 V2000
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  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>
HMDB0032548

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC1OCC(C)O1

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

> <INCHI_KEY>
ZOJCTKZSRSUPTO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.901723612213335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.855680282

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878951001777

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.43440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032548 (Undecanal propyleneglycol acetal)

HMDB0032548
     RDKit          3D
Undecanal propyleneglycol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.7649    1.2959    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.0657   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9615   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1751    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.3178    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5639   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.9386   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.0402    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.2947   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.3863    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6165   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.3420   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5256    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.8897   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1988    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.4569    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    1.3889   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.2519    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.1944   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9474   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.8982   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8071   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.0192    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.1258   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.5883    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.1633    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.4918   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.2884   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.2591    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.5650    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0221   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8432   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.1390    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.9032    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.2848   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.4789   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1803    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.0942   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.2992   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.6349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9413   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.6485   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    2.1270    0.3113 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
 14 16  1  0
 16 11  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
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END
Download

PDB for HMDB0032548 (Undecanal propyleneglycol acetal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.611  13.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.694  12.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.278  13.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.056  13.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.390  13.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.723  13.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.057  13.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.391  13.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.724  13.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.058  13.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.392  13.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.393  11.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.163  12.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.725  13.147   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.886  11.615   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.132  13.773   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   15                                                       
CONECT   13    2   12   16                                                  
CONECT   14   11   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0032548 (Undecanal propyleneglycol acetal)

COMPND    HMDB0032548
HETATM    1  C1  UNL     1       6.765   1.296   0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.765   1.066  -1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.358   0.961  -0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.204  -0.175   0.366  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.795  -0.318   0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.790  -0.564  -0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.429  -0.687   0.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.660  -0.939  -0.562  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.967  -1.040   0.228  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.134  -1.295  -0.711  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.398  -1.386   0.117  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.516  -1.616  -0.644  1.00  0.00           O  
HETATM   13  C12 UNL     1      -5.853  -0.342  -1.090  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.557   0.526   0.105  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.040   1.890  -0.283  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.607  -0.199   0.819  1.00  0.00           O  
HETATM   17  H1  UNL     1       6.828   0.457   0.729  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.765   1.389  -0.464  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.549   2.252   0.506  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.090   0.194  -1.682  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.850   1.947  -1.778  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.053   1.898  -0.119  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.706   0.807  -1.482  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.866  -0.019   1.243  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.468  -1.126  -0.144  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.488   0.588   1.440  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.754  -1.163   1.601  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.016  -1.492  -0.771  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.720   0.288  -0.905  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.235   0.259   0.999  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.462  -1.565   1.135  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.753  -0.022  -1.183  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.462  -1.843  -1.135  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.142  -0.139   0.817  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.925  -1.903   0.919  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.982  -2.285  -1.181  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.277  -0.479  -1.435  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.270  -2.180   0.886  1.00  0.00           H  
HETATM   39  H23 UNL     1      -5.213  -0.094  -1.952  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.932  -0.299  -1.319  1.00  0.00           H  
HETATM   41  H25 UNL     1      -6.496   0.635   0.703  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.796   1.941  -1.369  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.836   2.649  -0.100  1.00  0.00           H  
HETATM   44  H28 UNL     1      -4.136   2.127   0.311  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   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   16   38
CONECT   12   13
CONECT   13   14   39   40
CONECT   14   15   16   41
CONECT   15   42   43   44
END
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SMILES for HMDB0032548 (Undecanal propyleneglycol acetal)

CCCCCCCCCCC1OCC(C)O1
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INCHI for HMDB0032548 (Undecanal propyleneglycol acetal)

InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Name2-decyl-4-methyl-1,3-dioxolane
Traditional Name2-decyl-4-methyl-1,3-dioxolane
CAS Registry Number74094-62-5
SMILES
CCCCCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3
InChI KeyZOJCTKZSRSUPTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point286.00 to 287.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.85 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.204 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP4.76ALOGPS
logP4.86ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity67.43 m³·mol⁻¹ChemAxon
Polarizability29.9 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]+158.31731661259
DarkChem[M-H]-155.52831661259
DeepCCS[M+H]+164.09330932474
DeepCCS[M-H]-160.09330932474
DeepCCS[M-2H]-197.7830932474
DeepCCS[M+Na]+173.44430932474
AllCCS[M+H]+160.932859911
AllCCS[M+H-H2O]+157.332859911
AllCCS[M+NH4]+164.232859911
AllCCS[M+Na]+165.132859911
AllCCS[M-H]-164.432859911
AllCCS[M+Na-2H]-165.432859911
AllCCS[M+HCOO]-166.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Undecanal propyleneglycol acetalCCCCCCCCCCC1OCC(C)O11858.2Standard polar33892256
Undecanal propyleneglycol acetalCCCCCCCCCCC1OCC(C)O11589.5Standard non polar33892256
Undecanal propyleneglycol acetalCCCCCCCCCCC1OCC(C)O11646.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Undecanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9300000000-e28c80f092a5b82194662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanal propyleneglycol 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 - Undecanal propyleneglycol acetal 10V, Positive-QTOFsplash10-004i-1290000000-cd4e22bb38d0f57f2c462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Positive-QTOFsplash10-004i-8960000000-3595df9e77e2d03cf3f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9100000000-67fcfec6e8a62e7a2c9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Negative-QTOFsplash10-004i-0090000000-71fc8113e2c7f4e47ed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Negative-QTOFsplash10-004i-9580000000-ba78409623ee7b86f39c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Negative-QTOFsplash10-0gbd-4900000000-df695e74bca948afbe942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Negative-QTOFsplash10-004i-0290000000-e1f815002d64d1fd2bee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Negative-QTOFsplash10-004i-1390000000-626e02d39c207abb6d112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Negative-QTOFsplash10-05mp-9700000000-370e61fd78dc47e6f2ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Positive-QTOFsplash10-004i-4490000000-dac58542d42cab654c382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0a4l-9310000000-f672ed78dc60be12ca7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-35a705410f3ed100cf242021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010437
KNApSAcK IDNot Available
Chemspider ID199499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound229153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .