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Showing metabocard for (+/-)-trans- and cis-2-Hexenal propylene glycol acetal (HMDB0303311)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:56:58 UTC
Update Date2021-09-24 00:56:58 UTC
HMDB IDHMDB0303311
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-trans- and cis-2-Hexenal propylene glycol acetal
Description4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

  Mrv1533007151515372D          

 11 11  0  0  0  0            999 V2000
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  4  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

HMDB0303311
     RDKit          3D
(+/-)-trans- and cis-2-Hexenal propylene glycol acetal
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.5285    0.2244    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.3931   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.9531    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.7709   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.9358    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.7493   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.5084   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    0.4800   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.0044    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    1.2125    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.8717    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    0.3051    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    1.0210   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -0.7380    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.1378    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.6587   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.7452   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.1850    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.4965   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.2097    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.4957   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -0.3163   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    1.4584   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -0.5027    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    1.5883    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.0469    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.9395    2.2449 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

  Mrv1533007151515372D          

 11 11  0  0  0  0            999 V2000
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  4  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303311

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=CC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3

> <INCHI_KEY>
WMWBRDXHCMVBJG-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39926727387177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.6555242263333327

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068033415453023

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
45.28160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

HMDB0303311
     RDKit          3D
(+/-)-trans- and cis-2-Hexenal propylene glycol acetal
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.5285    0.2244    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.3931   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.9531    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.7709   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.9358    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.7493   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.5084   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    0.4800   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.0044    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    1.2125    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.8717    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    0.3051    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    1.0210   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -0.7380    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.1378    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.6587   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.7452   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.1850    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.4965   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.2097    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.4957   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -0.3163   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    1.4584   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -0.5027    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    1.5883    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.0469    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.9395    2.2449 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.173  -6.841   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    2    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

COMPND    HMDB0303311
HETATM    1  C1  UNL     1       4.529   0.224   0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.393  -0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.422  -0.953   0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.043  -0.771  -0.418  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.024  -0.936   0.353  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.369  -0.749  -0.193  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.538   0.508  -0.813  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.937   0.480  -1.017  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.402  -0.004   0.340  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.463   1.213   1.251  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.382  -0.872   0.722  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.489   0.305   1.554  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.168   1.021  -0.014  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.978  -0.738   0.118  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.575   1.138   0.523  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.155   0.659  -1.150  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.971  -1.745  -0.450  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.375  -1.185   1.184  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.952  -0.496  -1.463  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.105  -1.210   1.390  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.566  -1.496  -1.011  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.113  -0.316  -1.775  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.335   1.458  -1.295  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.379  -0.503   0.268  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.499   1.588   1.358  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.864   2.047   0.850  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.025   0.939   2.245  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   11   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   11   24
CONECT   10   25   26   27
END
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SMILES for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

CCCC=CC1OCC(C)O1
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INCHI for HMDB0303311 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H16O2
Average Molecular Weight156.225
Monoisotopic Molecular Weight156.115029755
IUPAC Name4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane
Traditional Name4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CCCC=CC1OCC(C)O1
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3
InChI KeyWMWBRDXHCMVBJG-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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB010400
KNApSAcK IDNot Available
Chemspider ID26514832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound574707
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available