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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:45 UTC

Update Date

2023-02-21 17:23:04 UTC

HMDB ID

HMDB0033102

Secondary Accession Numbers

HMDB33102

Metabolite Identification

Common Name

Dihydro-3-(2-octenyl)-2,5-furandione

Description

Dihydro-3-(2-octenyl)-2,5-furandione belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Dihydro-3-(2-octenyl)-2,5-furandione.

Structure

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

HMDB0033102
     RDKit          3D
Dihydro-3-(2-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0888   -0.3109   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    0.7048    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.3417   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.9371    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.3389    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.3583    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.1896   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.1989   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.6433   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.6486    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5539    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -1.5142    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7522    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.5412   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.8013   -0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -0.8638    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -1.0824   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1601   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.9465    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.6645   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.1606    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.8337    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.7496    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2960    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.5812   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.0425    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.1152   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    2.1549   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.3669    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.5625   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.7033    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4987   -0.4958 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END


  Mrv0541 05061306552D          

 15 15  0  0  0  0            999 V2000
    2.5414   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -3.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834   -3.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -4.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504   -4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033102

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CC1CC(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+

> <INCHI_KEY>
WSGFXVFLWVXTCJ-VOTSOKGWSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64243946727719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.028734319666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013437478280826

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
58.22970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033102
     RDKit          3D
Dihydro-3-(2-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0888   -0.3109   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    0.7048    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.3417   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.9371    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.3389    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.3583    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.1896   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.1989   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.6433   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.6486    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5539    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -1.5142    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7522    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.5412   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.8013   -0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -0.8638    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -1.0824   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1601   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.9465    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.6645   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.1606    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.8337    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.7496    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2960    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.5812   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.0425    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.1152   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    2.1549   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.3669    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.5625   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.7033    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4987   -0.4958 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  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       4.744  -5.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.078  -5.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.411  -5.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.745  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.412  -5.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.746  -5.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.080  -5.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.820  -5.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.413  -5.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.851  -6.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.574  -7.362   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.382  -6.187   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.430  -8.392   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.081  -7.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   10   11                                                       
CONECT   10    8    9   12                                                  
CONECT   11    9   13   15                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0033102
HETATM    1  C1  UNL     1      -5.089  -0.311  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.069   0.705   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.665   0.342  -0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.240  -0.937   0.480  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.836  -1.339   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.186  -0.358   0.499  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.970   0.190  -0.420  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.026   1.199  -0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.360   0.643  -0.491  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.701  -0.649   0.177  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.148  -0.554   0.490  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.879  -1.514   0.844  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.560   0.752   0.330  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.468   1.541  -0.075  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.421   2.801  -0.088  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.488  -0.864   0.715  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.740  -1.082  -0.900  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.983   0.160  -0.644  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.175   0.947   1.259  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.330   1.665  -0.353  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.002   1.161   0.119  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.588   0.239  -1.290  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.381  -0.834   1.571  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.909  -1.750   0.119  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.634  -2.296   0.678  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.739  -1.581  -0.944  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.342  -0.043   1.525  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.826  -0.115  -1.450  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.852   2.155  -0.570  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.068   1.367   1.024  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.432   0.562  -1.607  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.163  -0.703   1.145  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.465  -1.499  -0.496  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9   29   30
CONECT    9   10   14   31
CONECT   10   11   32   33
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15
END

HMDB0033102
     RDKit          3D
Dihydro-3-(2-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0888   -0.3109   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    0.7048    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.3417   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.9371    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.3389    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.3583    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.1896   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.1989   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.6433   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.6486    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5539    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -1.5142    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7522    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.5412   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.8013   -0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -0.8638    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -1.0824   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1601   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.9465    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.6645   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.1606    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.8337    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.7496    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2960    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.5812   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.0425    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.1152   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    2.1549   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.3669    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.5625   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.7033    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4987   -0.4958 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Octenylsuccinic anhydride, 8ci	HMDB
N-(1-Carbamoylpropyl)-arsanilic acid	HMDB
N-Butarsamide	HMDB
OSA	HMDB
Phenyl-alpha-amino-N-butyramide-P-arsonic acid	HMDB

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

Traditional Name

3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

CAS Registry Number

42482-06-4

SMILES

CCCCC\C=C\CC1CC(=O)OC1=O

InChI Identifier

InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+

InChI Key

WSGFXVFLWVXTCJ-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid anhydride
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033102)
Cell membrane (HMDB: HMDB0033102)

Source

Exogenous

Food

Food (HMDB: HMDB0033102)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033102)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	8 - 12 °C	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	0.063 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.03	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.23 m³·mol⁻¹	ChemAxon
Polarizability	23.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.132	31661259
DarkChem	[M-H]-	150.405	31661259
DeepCCS	[M+H]+	147.154	30932474
DeepCCS	[M-H]-	143.21	30932474
DeepCCS	[M-2H]-	180.82	30932474
DeepCCS	[M+Na]+	156.486	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	146.9	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-3-(2-octenyl)-2,5-furandione	CCCCC\C=C\CC1CC(=O)OC1=O	2670.4	Standard polar	33892256
Dihydro-3-(2-octenyl)-2,5-furandione	CCCCC\C=C\CC1CC(=O)OC1=O	1690.8	Standard non polar	33892256
Dihydro-3-(2-octenyl)-2,5-furandione	CCCCC\C=C\CC1CC(=O)OC1=O	1692.5	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 - Dihydro-3-(2-octenyl)-2,5-furandione GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-9500000000-141172d4ecc462430588	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 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 - Dihydro-3-(2-octenyl)-2,5-furandione 10V, Positive-QTOF	splash10-03di-1960000000-6f6e98db6731e16b99eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 20V, Positive-QTOF	splash10-03di-5910000000-2b9fbe673f1c7e15c63d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 40V, Positive-QTOF	splash10-052f-9100000000-b1d0ac6de768c5903bd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 10V, Negative-QTOF	splash10-0a4i-0490000000-b157ddba289ea8764465	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 20V, Negative-QTOF	splash10-066r-1930000000-6b26b57a7b052e484bb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 40V, Negative-QTOF	splash10-0006-9300000000-ccc85992f1331901354c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 10V, Positive-QTOF	splash10-03di-9240000000-5294fe8f222d1e4d9577	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 20V, Positive-QTOF	splash10-0pvl-9300000000-3fcdbd58fe0e231bb43a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 40V, Positive-QTOF	splash10-0aou-9000000000-489d220a36893e527f42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 10V, Negative-QTOF	splash10-0a4i-0090000000-af618cf26e26cf2d4df5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 20V, Negative-QTOF	splash10-0a4i-3790000000-1ea47dce2ad81a65c2d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(2-octenyl)-2,5-furandione 40V, Negative-QTOF	splash10-0006-9300000000-d4a274dfbfd345ad1d90	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB011097

KNApSAcK ID

Not Available

Chemspider ID

4515170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362689

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dihydro-3-(2-octenyl)-2,5-furandione (HMDB0033102)

MOL for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

3D MOL for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

3D SDF for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

3D-SDF for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

PDB for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

3D PDB for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

SMILES for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

INCHI for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

Structure for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

3D Structure for HMDB0033102 (Dihydro-3-(2-octenyl)-2,5-furandione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra