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Showing metabocard for 2-(Phenylethenyl)-1,3-dioxolane (HMDB0037142)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:16 UTC
Update Date2023-02-21 17:25:37 UTC
HMDB IDHMDB0037142
Secondary Accession Numbers
  • HMDB37142
Metabolite Identification
Common Name2-(Phenylethenyl)-1,3-dioxolane
Description2-(Phenylethenyl)-1,3-dioxolane belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. 2-(Phenylethenyl)-1,3-dioxolane is an allspice, cinnamon, and soft tasting compound. Based on a literature review very few articles have been published on 2-(Phenylethenyl)-1,3-dioxolane.
Structure
Data?1677000337
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

  Mrv0541 05061309362D          

 13 14  0  0  0  0            999 V2000
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  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
M  END
Download

3D MOL for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

HMDB0037142
     RDKit          3D
2-(Phenylethenyl)-1,3-dioxolane
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.3780   -0.6157   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.1341   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.4744   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.3158   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.4132   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.7374    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -0.5655    0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.1215    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.0162    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.6123    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.7340    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.6347    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.2220    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -1.6911   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    1.2104   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.5077   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.3418    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.3251   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.6731   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.6558    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -2.0988    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.3115    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    1.0607    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    2.6996    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.9898    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  3  1  0
 13  8  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

  Mrv0541 05061309362D          

 13 14  0  0  0  0            999 V2000
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  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
M  END
> <DATABASE_ID>
HMDB0037142

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COC(O1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+

> <INCHI_KEY>
JQLASNFFJHGQTK-VOTSOKGWSA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.2118

> <EXACT_MASS>
176.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.576263087742163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-phenylethenyl]-1,3-dioxolane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.566315844333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057072641876909

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
51.755800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-phenylethenyl]-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

HMDB0037142
     RDKit          3D
2-(Phenylethenyl)-1,3-dioxolane
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.3780   -0.6157   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.1341   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.4744   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.3158   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.4132   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.7374    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -0.5655    0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.1215    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.0162    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.6123    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.7340    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.6347    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.2220    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -1.6911   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    1.2104   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.5077   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.3418    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.3251   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.6731   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.6558    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -2.0988    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.3115    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    1.0607    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    2.6996    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.9898    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  3  1  0
 13  8  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

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       9.137  11.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.470  10.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470   8.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.137   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.033   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.573   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.557   3.370   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.049   3.370   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10    4    5    6                                                  
CONECT   11    7   12   13                                                  
CONECT   12    8   11                                                       
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

COMPND    HMDB0037142
HETATM    1  C1  UNL     1       0.378  -0.616  -0.042  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.693   0.134  -0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.030  -0.474  -0.297  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.808   0.316  -1.106  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.068   0.413  -0.521  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.016  -0.737   0.477  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.691  -0.566   0.947  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.734  -0.122   0.091  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.776  -1.016   0.216  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.076  -0.612   0.345  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.368   0.734   0.353  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.333   1.635   0.229  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.038   1.222   0.100  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.203  -1.691  -0.042  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.591   1.210  -0.175  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.998  -1.508  -0.690  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.076   1.342   0.085  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.894   0.325  -1.225  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.022  -1.673  -0.094  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.754  -0.656   1.270  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.611  -2.099   0.217  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.906  -1.311   0.444  1.00  0.00           H  
HETATM   23  H10 UNL     1       5.411   1.061   0.456  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.547   2.700   0.233  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.259   1.990   0.005  1.00  0.00           H  
CONECT    1    2    2    8   14
CONECT    2    3   15
CONECT    3    4    7   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

C1COC(O1)\C=C\C1=CC=CC=C1
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INCHI for HMDB0037142 (2-(Phenylethenyl)-1,3-dioxolane)

InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Phenylethenyl)-1,3-dioxolaneHMDB
2-Styryl-1,3-dioxolaneHMDB
2-Styryl-1,3-dioxolane, 8ciHMDB
Cinnamaldehyde ethylene acetalHMDB
Cinnamaldehyde ethylene glycol acetalHMDB
Cinnamaldehyde, cyclic ethylene acetalHMDB
CinnclovalHMDB
FEMA 2287HMDB
Chemical FormulaC11H12O2
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
IUPAC Name2-[(E)-2-phenylethenyl]-1,3-dioxolane
Traditional Name2-[(E)-2-phenylethenyl]-1,3-dioxolane
CAS Registry Number5660-60-6
SMILES
C1COC(O1)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+
InChI KeyJQLASNFFJHGQTK-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016137
KNApSAcK IDNot Available
Chemspider ID4872367
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6284401
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .