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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:12:37 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034384

Secondary Accession Numbers

HMDB34384

Metabolite Identification

Common Name

Corticrocin

Description

Corticrocin 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 a small amount of articles have been published on Corticrocin.

Structure

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

HMDB0034384
     RDKit          3D
Corticrocin
 32 31  0  0  0  0  0  0  0  0999 V2000
   -7.2239    1.6324    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.3138    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.7009    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.6273    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.3539    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.7106    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.4576    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1981   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.4643   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.1192   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.3872   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.0396   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -0.3224   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.0517   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -0.1783   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.8154   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.9657   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -1.2845   -2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -0.2606    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    2.1372    3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    1.6615    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.4072    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7684    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4718   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -0.9658   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.3658    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.8828   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.4480    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.8028   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.5599    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.1644   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0860   -3.5590 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv0541 05061307462D          

 18 17  0  0  0  0            999 V2000
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    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
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  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  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034384

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1-,4-2+,7-5+,8-6+,11-9-,12-10-

> <INCHI_KEY>
PXPBPRNNNVMUEY-GTLDOENYSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.2586

> <EXACT_MASS>
246.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.679849804927997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.595164035333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.185251252325785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.583191260997823

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
76.19999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034384
     RDKit          3D
Corticrocin
 32 31  0  0  0  0  0  0  0  0999 V2000
   -7.2239    1.6324    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.3138    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.7009    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.6273    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.3539    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.7106    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.4576    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1981   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.4643   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.1192   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.3872   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.0396   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -0.3224   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.0517   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -0.1783   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.8154   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.9657   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -1.2845   -2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -0.2606    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    2.1372    3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    1.6615    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.4072    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7684    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4718   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -0.9658   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.3658    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.8828   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.4480    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.8028   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.5599    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.1644   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0860   -3.5590 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  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       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.540 -10.669   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.850  -9.336   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.310  -1.334   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   16                                                  
CONECT   14   12   17   18                                                  
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0034384
HETATM    1  O1  UNL     1      -7.224   1.632   3.001  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.157   1.314   2.356  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.399   0.701   1.159  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.883   1.627   2.945  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.738   1.354   2.386  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.611   0.711   1.123  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.379   0.458   0.603  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.318  -0.198  -0.683  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.151  -0.464  -1.228  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.088  -0.119  -0.576  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.262  -0.387  -1.124  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.522  -0.040  -0.468  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.697  -0.322  -1.045  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.891   0.052  -0.336  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.092  -0.178  -0.810  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.335  -0.815  -2.063  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.574  -0.966  -2.382  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.447  -1.284  -2.965  1.00  0.00           O  
HETATM   19  H1  UNL     1      -6.699  -0.261   1.131  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.905   2.137   3.945  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.850   1.662   2.972  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.450   0.407   0.545  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.560   0.768   1.196  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.238  -0.472  -1.201  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.119  -0.966  -2.211  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.116   0.366   0.374  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.239  -0.883  -2.095  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.469   0.448   0.489  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.605  -0.803  -1.985  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.814   0.560   0.662  1.00  0.00           H  
HETATM   31  H13 UNL     1       6.931   0.164  -0.155  1.00  0.00           H  
HETATM   32  H14 UNL     1       5.600  -2.086  -3.559  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0034384
     RDKit          3D
Corticrocin
 32 31  0  0  0  0  0  0  0  0999 V2000
   -7.2239    1.6324    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.3138    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.7009    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.6273    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.3539    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.7106    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.4576    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1981   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.4643   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.1192   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.3872   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.0396   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -0.3224   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.0517   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -0.1783   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.8154   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.9657   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -1.2845   -2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -0.2606    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    2.1372    3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    1.6615    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.4072    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7684    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4718   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -0.9658   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.3658    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.8828   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.4480    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.8028   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.5599    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.1644   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -2.0860   -3.5590 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z,6Z,8E,10E,12Z)-Tetradeca-2,4,6,8,10,12-hexaenedioate	HMDB

Chemical Formula

C₁₄H₁₄O₄

Average Molecular Weight

246.2586

Monoisotopic Molecular Weight

246.089208936

IUPAC Name

(2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

Traditional Name

(2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

CAS Registry Number

505-53-3

SMILES

OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O

InChI Identifier

InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1-,4-2+,7-5+,8-6+,11-9-,12-10-

InChI Key

PXPBPRNNNVMUEY-GTLDOENYSA-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

Urine (HMDB: HMDB0034384)

Cellular substructure

Extracellular (HMDB: HMDB0034384)
Membrane (HMDB: HMDB0034384)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034384)

Source

Endogenous

Plant

Plant (HMDB: HMDB0034384)

Endogenous (HMDB: HMDB0034384)

Animal

Animal (HMDB: HMDB0034384)

Exogenous

Food

Food (HMDB: HMDB0034384)

Vegetable

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034384)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034384)

Cellular process

Cell signaling (HMDB: HMDB0034384)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034384)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034384)

Nutrient

Nutrient (HMDB: HMDB0034384)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034384)

Emulsifier (HMDB: HMDB0034384)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	219.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.58	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	7	ChemAxon
Refractivity	76.2 m³·mol⁻¹	ChemAxon
Polarizability	26.68 Å³	ChemAxon
Number of Rings	0	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]+	164.297	31661259
DarkChem	[M-H]-	161.136	31661259
DeepCCS	[M+H]+	159.415	30932474
DeepCCS	[M-H]-	157.02	30932474
DeepCCS	[M-2H]-	190.011	30932474
DeepCCS	[M+Na]+	165.426	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corticrocin	OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O	4361.2	Standard polar	33892256
Corticrocin	OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O	2188.8	Standard non polar	33892256
Corticrocin	OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O	2683.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corticrocin,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C\C=C\C=C/C=C/C=C\C(=O)O	2503.4	Semi standard non polar	33892256
Corticrocin,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C\C=C\C=C/C=C/C=C/C=C\C(=O)O	2503.4	Semi standard non polar	33892256
Corticrocin,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C\C=C\C=C/C=C/C=C/C=C\C(=O)O[Si](C)(C)C	2543.1	Semi standard non polar	33892256
Corticrocin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C\C=C\C=C/C=C/C=C\C(=O)O	2736.9	Semi standard non polar	33892256
Corticrocin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C\C=C/C=C/C=C/C=C\C(=O)O	2736.9	Semi standard non polar	33892256
Corticrocin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C\C=C\C=C/C=C/C=C/C=C\C(=O)O[Si](C)(C)C(C)(C)C	2975.1	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 - Corticrocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2790000000-4b1b2157cd01a73294ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticrocin GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9168000000-8df02afddcdaad793fe3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticrocin 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 - Corticrocin 10V, Positive-QTOF	splash10-002b-0290000000-00ede946b7163c7d589f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 20V, Positive-QTOF	splash10-0f7a-1950000000-e2b8eb2afd3e91774d95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 40V, Positive-QTOF	splash10-0kxr-8900000000-0ff83e8f80926d5a811c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 10V, Negative-QTOF	splash10-0002-0090000000-4b7bd6d7c354825641a9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 20V, Negative-QTOF	splash10-0002-0190000000-f7100ec3d0ffd35861b8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 40V, Negative-QTOF	splash10-0a4l-9720000000-53a31e72b6916f5b5599	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 10V, Positive-QTOF	splash10-0002-0290000000-33951210cc0582ba1f1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 20V, Positive-QTOF	splash10-0h0r-2950000000-dc1fefc70c1af4311bab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 40V, Positive-QTOF	splash10-02di-2910000000-f79efaff11dad18014a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 10V, Negative-QTOF	splash10-0002-0090000000-2c8cb9b0d754f977f7c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 20V, Negative-QTOF	splash10-0pb9-5590000000-02875a0096615ef86506	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticrocin 40V, Negative-QTOF	splash10-0a7i-2900000000-7d3b11cce4c084056b8e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012767

KNApSAcK ID

C00054421

Chemspider ID

30777051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751555

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Corticrocin (HMDB0034384)

MOL for HMDB0034384 (Corticrocin)

3D MOL for HMDB0034384 (Corticrocin)

3D SDF for HMDB0034384 (Corticrocin)

3D-SDF for HMDB0034384 (Corticrocin)

PDB for HMDB0034384 (Corticrocin)

3D PDB for HMDB0034384 (Corticrocin)

SMILES for HMDB0034384 (Corticrocin)

INCHI for HMDB0034384 (Corticrocin)

Structure for HMDB0034384 (Corticrocin)

3D Structure for HMDB0034384 (Corticrocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra