Hmdb loader

Showing metabocard for Mycorradicin (HMDB0302033)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 05:53:06 UTC
Update Date2021-09-23 05:53:06 UTC
HMDB IDHMDB0302033
Secondary Accession NumbersNone
Metabolite Identification
Common NameMycorradicin
DescriptionMycorradicin is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Mycorradicin is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Mycorradicin can be found in corn, which makes mycorradicin a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302033 (Mycorradicin)


  Mrv0541 02241221212D          

 18 17  0  0  0  0            999 V2000
    7.0125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4750   -1.4289    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
    1.2375   -0.7145    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
    0.0000    0.0000    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
   -1.2375    0.7145    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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302033 (Mycorradicin)

HMDB0302033
     RDKit          3D
Mycorradicin
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.4071    0.5321    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.5733    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.9777    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.4065    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    4.8962    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    5.4349    2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    5.6871    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.1739    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.0991    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.3033   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.6520   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.1263   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.3197   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.5352   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -3.8456   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -4.6469   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -5.7337   -3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -4.5185   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.7927    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.4487    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.4140    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.7442    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    2.7301    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    5.3849    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0101    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.0199    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.6050   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.5111   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -0.6374   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -0.0768   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.1833   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -2.7010   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -3.9212   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -4.0829   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END
Download

3D SDF for HMDB0302033 (Mycorradicin)


  Mrv0541 02241221212D          

 18 17  0  0  0  0            999 V2000
    7.0125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4750   -1.4289    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
    1.2375   -0.7145    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
    0.0000    0.0000    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
   -1.2375    0.7145    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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302033

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+

> <INCHI_KEY>
UXBCAWHJMZPSBQ-HBPHNZTASA-N

> <FORMULA>
C14H16O4

> <MOLECULAR_WEIGHT>
248.2744

> <EXACT_MASS>
248.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.097366406927655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.5546709053333325

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.045422023596393

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.443362032268423

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
74.4454

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302033 (Mycorradicin)

HMDB0302033
     RDKit          3D
Mycorradicin
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.4071    0.5321    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.5733    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.9777    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.4065    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    4.8962    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    5.4349    2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    5.6871    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.1739    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.0991    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.3033   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.6520   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.1263   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.3197   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.5352   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -3.8456   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -4.6469   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -5.7337   -3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -4.5185   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.7927    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.4487    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.4140    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.7442    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    2.7301    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    5.3849    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0101    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.0199    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.6050   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.5111   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -0.6374   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -0.0768   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.1833   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -2.7010   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -3.9212   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -4.0829   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END
Download

PDB for HMDB0302033 (Mycorradicin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      13.090  -6.668   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.780  -8.002   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   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      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.240  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END
Download

3D PDB for HMDB0302033 (Mycorradicin)

COMPND    HMDB0302033
HETATM    1  C1  UNL     1       3.407   0.532   1.107  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.346   1.573   0.928  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.601   2.978   1.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.831   3.407   1.577  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.926   4.896   1.819  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.946   5.435   2.189  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.777   5.687   1.596  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.190   1.174   0.520  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.707  -0.099   0.193  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.575  -0.303  -0.234  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.067  -1.652  -0.545  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.095  -2.126  -0.938  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.765  -0.320  -1.020  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.357  -2.535  -1.315  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.891  -3.846  -2.057  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.836  -4.647  -2.655  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.411  -5.734  -3.223  1.00  0.00           O  
HETATM   18  O4  UNL     1      -5.222  -4.518  -2.776  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.139   0.793   1.901  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.870  -0.449   1.365  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.945   0.414   0.157  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.812   3.744   1.189  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.599   2.730   1.638  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.974   5.385   2.169  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.401   2.010   0.407  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.303  -1.020   0.265  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.100   0.605  -0.274  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.280  -2.511  -0.298  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.635  -0.637  -1.512  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.020  -0.077  -1.798  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.708  -0.183  -0.032  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.302  -2.701  -1.506  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.862  -3.921  -1.973  1.00  0.00           H  
HETATM   34  H16 UNL     1      -5.646  -4.083  -3.594  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    8    8
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6    6    7
CONECT    7   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17   18
CONECT   18   34
END
Download

SMILES for HMDB0302033 (Mycorradicin)

C\C(\C=C\C(O)=O)=C/C=C/C=C(\C)/C=C/C(O)=O
Download

INCHI for HMDB0302033 (Mycorradicin)

InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H16O4
Average Molecular Weight248.2744
Monoisotopic Molecular Weight248.104859
IUPAC Name(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid
Traditional Name(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C(O)=O)=C/C=C/C=C(\C)/C=C/C(O)=O
InChI Identifier
InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+
InChI KeyUXBCAWHJMZPSBQ-HBPHNZTASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.07ALOGPS
logP2.55ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.45 m³·mol⁻¹ChemAxon
Polarizability27.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+160.43132859911
AllCCS[M+H-H2O]+156.82432859911
AllCCS[M+Na]+164.74632859911
AllCCS[M+NH4]+163.78232859911
AllCCS[M-H]-156.62532859911
AllCCS[M+Na-2H]-157.1632859911
AllCCS[M+HCOO]-157.8732859911
DeepCCS[M+H]+176.17230932474
DeepCCS[M-H]-173.81430932474
DeepCCS[M-2H]-206.730932474
DeepCCS[M+Na]+182.26530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 10V, Positive-QTOFsplash10-000t-0390000000-52ebac817ae6576131c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 20V, Positive-QTOFsplash10-0f7a-3940000000-d7e757f24c693e21d1ff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 40V, Positive-QTOFsplash10-0f6t-9700000000-f9111662f0a44b2736e92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 10V, Negative-QTOFsplash10-0002-0090000000-8d585dac5bd2b3b1db1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 20V, Negative-QTOFsplash10-0002-1190000000-eb7004dd106b0b5183382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 40V, Negative-QTOFsplash10-0a4l-9520000000-2328bcbbece504500fb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 10V, Negative-QTOFsplash10-0002-0090000000-88a8abc6944ca6a9667f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 20V, Negative-QTOFsplash10-0pb9-3960000000-11a1212a9da17108a7052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 40V, Negative-QTOFsplash10-0a5i-3900000000-9d459e727b2f1ff86a352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 10V, Positive-QTOFsplash10-001a-1890000000-01cd202a2a5b768833262021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 20V, Positive-QTOFsplash10-0kbo-2910000000-99dfd3d139212735e77f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycorradicin 40V, Positive-QTOFsplash10-0f96-3910000000-113b76df51b5c9c18c452021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001772
KNApSAcK IDC00023156
Chemspider ID4948234
KEGG Compound IDC20426
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6444309
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available