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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:29 UTC

Update Date

2023-02-21 17:26:05 UTC

HMDB ID

HMDB0037816

Secondary Accession Numbers

HMDB37816

Metabolite Identification

Common Name

Dihydro-3-(1-octenyl)-2,5-furandione

Description

Dihydro-3-(1-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-(1-octenyl)-2,5-furandione.

Structure

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

HMDB0037816
     RDKit          3D
Dihydro-3-(1-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.0204    0.6433   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.7334    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.9734   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.0447    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1337   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.9350    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.7401    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.4931    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    0.2958    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.2432   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.4904   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -0.3482   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.3149   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.0198    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.7768    1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0223   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    0.6155   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.3686    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.7779    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.5346    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.8837   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.0175    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.0427    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.1172    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.0923   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.1439    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.9135    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.8630    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.8081   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4280    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.1172    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    1.2315   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.4478   -1.5371 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  2  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
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END


  Mrv0541 05061310012D          

 15 15  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -4.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997   -5.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    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  1  0  0  0  0
  8  7  2  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>
HMDB0037816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\C1CC(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3/b8-7+

> <INCHI_KEY>
FLISWPFVWWWNNP-BQYQJAHWSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.06472741985586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.028734319666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0355202283325715

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
58.22970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037816
     RDKit          3D
Dihydro-3-(1-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.0204    0.6433   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.7334    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.9734   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.0447    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1337   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.9350    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.7401    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.4931    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    0.2958    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.2432   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.4904   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -0.3482   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.3149   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.0198    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.7768    1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0223   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    0.6155   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.3686    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.7779    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.5346    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.8837   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.0175    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.0427    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.1172    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.0923   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.1439    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.9135    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.8630    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.8081   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4280    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.1172    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    1.2315   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.4478   -1.5371 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  2  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
  6 28  1  0
  7 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       6.553  -8.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.555  -7.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.556  -8.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.889  -7.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.630  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.660  -8.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.384  -9.597   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.192  -8.422   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.239 -10.627   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.890  -9.917   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    HMDB0037816
HETATM    1  C1  UNL     1       5.020   0.643  -0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.518  -0.733   0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.128  -0.973  -0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.204   0.045   0.416  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.780  -0.134  -0.073  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.100   0.935   0.562  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.496   0.740   0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.515   0.493   0.862  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.911   0.296   0.394  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.968   0.243  -1.137  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.253  -0.490  -1.327  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.009  -0.348  -2.318  1.00  0.00           O  
HETATM   13  O2  UNL     1      -5.417  -1.315  -0.228  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.465  -1.020   0.743  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.182  -1.777   1.707  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.566   1.022  -0.944  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.127   0.616  -0.138  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.839   1.369   0.832  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.458  -0.778   1.465  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.192  -1.535   0.013  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.084  -0.884  -1.281  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.858  -2.017   0.093  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.557   1.043   0.136  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.169  -0.117   1.527  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.764  -0.092  -1.161  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.459  -1.144   0.246  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.324   1.913   0.232  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.038   0.863   1.658  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.664   0.808  -1.000  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.332   0.428   1.926  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.565   1.117   0.711  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.957   1.232  -1.592  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.176  -0.448  -1.537  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   27   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   14   31
CONECT   10   11   32   33
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15
END

HMDB0037816
     RDKit          3D
Dihydro-3-(1-octenyl)-2,5-furandione
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.0204    0.6433   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.7334    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.9734   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.0447    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1337   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.9350    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.7401    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.4931    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    0.2958    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.2432   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.4904   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -0.3482   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.3149   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.0198    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.7768    1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0223   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    0.6155   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.3686    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.7779    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.5346    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.8837   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.0175    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.0427    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.1172    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.0923   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -1.1439    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.9135    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.8630    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.8081   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4280    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.1172    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    1.2315   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.4478   -1.5371 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  2  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
  6 28  1  0
  7 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
(1-Octenyl)-succinic anhydride	HMDB
1-Octenyl succinic anhydride	HMDB
1-Octenylsuccinic anhydride	HMDB
1-Octenylsuccinic anhydride, 8ci	HMDB

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7757-96-2

SMILES

CCCCCC\C=C\C1CC(=O)OC1=O

InChI Identifier

InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3/b8-7+

InChI Key

FLISWPFVWWWNNP-BQYQJAHWSA-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: HMDB0037816)
Cell membrane (HMDB: HMDB0037816)

Source

Exogenous

Exogenous (HMDB: HMDB0037816)

Food

Food (HMDB: HMDB0037816)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037816)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	328.00 to 329.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	6.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.650 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.03	ChemAxon
logS	-3.6	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	24.06 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]+	153.64	31661259
DarkChem	[M-H]-	151.269	31661259
DeepCCS	[M+H]+	149.456	30932474
DeepCCS	[M-H]-	145.431	30932474
DeepCCS	[M-2H]-	183.117	30932474
DeepCCS	[M+Na]+	158.782	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.28 minutes	32390414
Predicted by Siyang on May 30, 2022	18.4972 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2696.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	550.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	371.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	767.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	781.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1645.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	544.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1558.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	568.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	441.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	623.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	507.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-3-(1-octenyl)-2,5-furandione	CCCCCC\C=C\C1CC(=O)OC1=O	2663.9	Standard polar	33892256
Dihydro-3-(1-octenyl)-2,5-furandione	CCCCCC\C=C\C1CC(=O)OC1=O	1701.6	Standard non polar	33892256
Dihydro-3-(1-octenyl)-2,5-furandione	CCCCCC\C=C\C1CC(=O)OC1=O	1697.9	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-(1-octenyl)-2,5-furandione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9500000000-d6d2280d6ebb66b4e24b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-3-(1-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-(1-octenyl)-2,5-furandione 10V, Positive-QTOF	splash10-03di-2980000000-41ad7e95257906136c1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 20V, Positive-QTOF	splash10-03di-6910000000-b054a445d55b85112570	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 40V, Positive-QTOF	splash10-052f-9100000000-60511c92a7d036aabac3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 10V, Negative-QTOF	splash10-0a4i-0490000000-f59fff7778fff556ad27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 20V, Negative-QTOF	splash10-066r-2930000000-5474511ce43000585717	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 40V, Negative-QTOF	splash10-0006-9200000000-35ed65a1c460d292a4c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 10V, Positive-QTOF	splash10-08fr-9240000000-dfa651079b60b64971df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 20V, Positive-QTOF	splash10-0aor-9300000000-6f1c58f5e167a7b3a52a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 40V, Positive-QTOF	splash10-05ox-9000000000-364a3a5af3eafbaf7e3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 10V, Negative-QTOF	splash10-0a4i-0090000000-af618cf26e26cf2d4df5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 20V, Negative-QTOF	splash10-0a4i-2790000000-215acac11d7cf2cfd3e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-3-(1-octenyl)-2,5-furandione 40V, Negative-QTOF	splash10-0006-9500000000-456b47af1bc995ad0bed	2021-09-22	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

FDB016961

KNApSAcK ID

Not Available

Chemspider ID

4515201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1594481

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-(1-octenyl)-2,5-furandione (HMDB0037816)

MOL for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

3D MOL for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

3D SDF for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

3D-SDF for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

PDB for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

3D PDB for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

SMILES for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

INCHI for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

Structure for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

3D Structure for HMDB0037816 (Dihydro-3-(1-octenyl)-2,5-furandione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra