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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-28 06:49:08 UTC

Update Date

2021-08-28 06:49:08 UTC

HMDB ID

HMDB0242188

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octadeca-2,4-dienedioic acid

Description

Octadeca-2,4-dienedioic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on Octadeca-2,4-dienedioic acid.

Structure

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

HMDB0242188
     RDKit          3D
Octadeca-2,4-dienedioic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.2925   -8.7313    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -7.6506    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -7.1369    3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -6.8997    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -5.7879    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -4.8700    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.7958    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.7541    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.4917    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.3566   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -0.0191    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    1.2087    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.3897    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    2.5043    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    2.6998    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.0095   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    3.1737   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    4.2254   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    4.4834   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    5.4792   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    5.8765   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    5.9897   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -7.2024    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -7.2982   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -5.5385    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -5.1301   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -3.5735    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.1824   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.5649    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.6844   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.1642    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.7282   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.4822   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.8279    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3206    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.8241   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.0407   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.3156    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    0.3931    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.4961    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    2.3940    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    3.4727    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.7822    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    3.9513   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.1821   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    2.1694   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    3.5145   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    5.1487   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    3.9824   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    3.5152   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    4.8787   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    5.8611   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

  Mrv1652308282101582D          

 22 21  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  4  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  4  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242188

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11,13,15H,1-8,10,12,14,16H2,(H,19,20)(H,21,22)

> <INCHI_KEY>
ZKQNWTGXRAIVGG-UHFFFAOYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.434

> <EXACT_MASS>
310.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.467718906542984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octadeca-2,4-dienedioic acid

> <JCHEM_LOGP>
5.461380175666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.249288982072129

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.647196141477817

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
90.16089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
octadeca-2,4-dienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242188
     RDKit          3D
Octadeca-2,4-dienedioic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.2925   -8.7313    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -7.6506    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -7.1369    3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -6.8997    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -5.7879    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -4.8700    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.7958    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.7541    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.4917    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.3566   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -0.0191    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    1.2087    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.3897    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    2.5043    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    2.6998    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.0095   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    3.1737   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    4.2254   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    4.4834   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    5.4792   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    5.8765   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    5.9897   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -7.2024    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -7.2982   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -5.5385    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -5.1301   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -3.5735    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.1824   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.5649    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.6844   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.1642    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.7282   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.4822   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.8279    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3206    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.8241   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.0407   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.3156    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    0.3931    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.4961    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    2.3940    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    3.4727    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.7822    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    3.9513   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.1821   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    2.1694   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    3.5145   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    5.1487   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    3.9824   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    3.5152   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    4.8787   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    5.8611   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   20                                                  
CONECT   18   16   21   22                                                  
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0242188
HETATM    1  O1  UNL     1       6.293  -8.731   1.544  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.767  -7.651   1.838  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.912  -7.137   3.102  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.986  -6.900   0.844  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.469  -5.788   1.303  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.646  -4.870   0.503  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.249  -3.796   1.081  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.395  -2.754   0.410  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.201  -1.492   0.260  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.374  -0.357  -0.285  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.272  -0.019   0.654  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.441   1.209   0.169  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.580   1.390   1.235  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.493   2.504   1.265  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.458   2.700   0.182  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.978   3.010  -1.183  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.207   3.174  -2.102  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.123   4.225  -1.573  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.313   4.483  -2.493  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.166   5.479  -1.834  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.927   5.876  -0.692  1.00  0.00           O  
HETATM   22  O4  UNL     1      -7.273   5.990  -2.519  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.201  -7.202   3.824  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.908  -7.298  -0.135  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.642  -5.538   2.372  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.413  -5.130  -0.520  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.541  -3.574   2.144  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.043  -3.182  -0.533  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.591  -2.565   1.165  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.046  -1.684  -0.493  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.680  -1.164   1.194  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.945  -0.728  -1.263  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.045   0.482  -0.567  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.565  -0.828   0.808  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.705   0.321   1.613  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.023   0.824  -0.774  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.102   2.041  -0.017  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.004   1.316   2.222  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.145   0.393   1.258  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.951   3.496   1.489  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.127   2.394   2.221  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.232   3.473   0.531  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.127   1.782   0.078  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.373   3.951  -1.199  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.427   2.182  -1.621  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.653   2.169  -2.176  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.782   3.514  -3.076  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.533   5.149  -1.433  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.597   3.982  -0.595  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.837   3.515  -2.658  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.959   4.879  -3.444  1.00  0.00           H  
HETATM   52  H30 UNL     1      -8.194   5.861  -2.123  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   21   22
CONECT   22   52
END

HMDB0242188
     RDKit          3D
Octadeca-2,4-dienedioic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
    6.2925   -8.7313    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -7.6506    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -7.1369    3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -6.8997    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -5.7879    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -4.8700    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.7958    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -2.7541    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.4917    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.3566   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -0.0191    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    1.2087    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.3897    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    2.5043    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    2.6998    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.0095   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    3.1737   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    4.2254   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    4.4834   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663    5.4792   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    5.8765   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    5.9897   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -7.2024    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -7.2982   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -5.5385    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -5.1301   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -3.5735    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.1824   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.5649    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.6844   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.1642    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.7282   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.4822   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.8279    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3206    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.8241   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.0407   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.3156    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    0.3931    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.4961    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    2.3940    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    3.4727    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.7822    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    3.9513   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.1821   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    2.1694   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    3.5145   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    5.1487   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    3.9824   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    3.5152   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    4.8787   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    5.8611   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octadeca-2,4-dienedioate	Generator

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.434

Monoisotopic Molecular Weight

310.214409446

IUPAC Name

octadeca-2,4-dienedioic acid

Traditional Name

octadeca-2,4-dienedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O

InChI Identifier

InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11,13,15H,1-8,10,12,14,16H2,(H,19,20)(H,21,22)

InChI Key

ZKQNWTGXRAIVGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	5.46	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	90.16 m³·mol⁻¹	ChemAxon
Polarizability	38.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	169.409	30932474
DeepCCS	[M-H]-	166.838	30932474
DeepCCS	[M-2H]-	202.465	30932474
DeepCCS	[M+Na]+	178.13	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octadeca-2,4-dienedioic acid	OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O	4241.9	Standard polar	33892256
Octadeca-2,4-dienedioic acid	OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O	2345.9	Standard non polar	33892256
Octadeca-2,4-dienedioic acid	OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O	2645.0	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 - Octadeca-2,4-dienedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy1-0930000000-09e7ca3b9c8c0b9124e7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadeca-2,4-dienedioic acid 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 - Octadeca-2,4-dienedioic acid 10V, Positive-QTOF	splash10-03dl-0196000000-8c75b85a80f5125a3c1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,4-dienedioic acid 20V, Positive-QTOF	splash10-00mo-1490000000-61609e6af32cb85cf829	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,4-dienedioic acid 40V, Positive-QTOF	splash10-00l2-9400000000-17056c60966c47c03fce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,4-dienedioic acid 10V, Negative-QTOF	splash10-0a4i-0049000000-be44b54bd05e76f3b536	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,4-dienedioic acid 20V, Negative-QTOF	splash10-0a4l-1093000000-deda68b8c6a33333613b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,4-dienedioic acid 40V, Negative-QTOF	splash10-052f-9240000000-83a7c3a46e0095317f40	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57563772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54552159

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Octadeca-2,4-dienedioic acid (HMDB0242188)

MOL for HMDB0242188 (Octadeca-2,4-dienedioic acid)

3D MOL for HMDB0242188 (Octadeca-2,4-dienedioic acid)

3D SDF for HMDB0242188 (Octadeca-2,4-dienedioic acid)

3D-SDF for HMDB0242188 (Octadeca-2,4-dienedioic acid)

PDB for HMDB0242188 (Octadeca-2,4-dienedioic acid)

3D PDB for HMDB0242188 (Octadeca-2,4-dienedioic acid)

SMILES for HMDB0242188 (Octadeca-2,4-dienedioic acid)

INCHI for HMDB0242188 (Octadeca-2,4-dienedioic acid)

Structure for HMDB0242188 (Octadeca-2,4-dienedioic acid)

3D Structure for HMDB0242188 (Octadeca-2,4-dienedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra