MiMeDB: Showing metabocard for (11Z,14Z)-eicosadienoic acid (MMDBc0054754)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:33:48 UTC

Update Date

2022-08-12 20:09:04 UTC

Metabolite ID

MMDBc0054754

Metabolite Identification

Common Name

(11Z,14Z)-eicosadienoic acid

Description

(11Z,14Z)-icosadienoate, also known as dihomo-linoleate or (20:2n6), 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 (11Z,14Z)-icosadienoate.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172221332D          

 26 25  0  0  0  0            999 V2000
    4.2355    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3776    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
M  CHG  1  22  -1
M  END

  Mrv1652306172221332D          

 26 25  0  0  0  0            999 V2000
    4.2355    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3776    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
MMDBc0054754

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-

> <INCHI_KEY>
XSXIVVZCUAHUJO-HZJYTTRNSA-M

> <FORMULA>
C20H35O2

> <MOLECULAR_WEIGHT>
307.499

> <EXACT_MASS>
307.264253947

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43831280458545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_LOGP>
7.311014124333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
108.55789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       7.906  15.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573  14.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.573  13.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239  10.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.905   9.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.905   8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.239   7.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O-1
HETATM   23  H   UNK     0       2.572  10.725   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.572   7.645   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.905   5.335   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.573   3.795   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Synonyms

Value	Source
(11Z,14Z)-Eicosa-11,14-dienoate	ChEBI
(11Z,14Z)-Eicosadienoate	ChEBI
(20:2n6)	ChEBI
C20:2(Omega-6)(1-)	ChEBI
Dihomo-linoleate	ChEBI
Dihomolinoleate	ChEBI
(11Z,14Z)-Eicosa-11,14-dienoic acid	Generator
(11Z,14Z)-Eicosadienoic acid	Generator
Dihomo-linoleic acid	Generator
Dihomolinoleic acid	Generator
(11Z,14Z)-Icosadienoic acid	Generator

Molecular Formula

C₂₀H₃₅O₂

Average Mass

307.499

Monoisotopic Mass

307.264253947

IUPAC Name

(11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-

InChI Key

XSXIVVZCUAHUJO-HZJYTTRNSA-M

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for (11Z,14Z)-eicosadienoic acid (MMDBc0054754)

MOL for #<Metabolite:0x00007fd5f825a870>

3D MOL for #<Metabolite:0x00007fd5f825a870>

3D SDF for #<Metabolite:0x00007fd5f825a870>

3D-SDF for #<Metabolite:0x00007fd5f825a870>

PDB for #<Metabolite:0x00007fd5f825a870>

3D PDB for #<Metabolite:0x00007fd5f825a870>

SMILES for #<Metabolite:0x00007fd5f825a870>

INCHI for #<Metabolite:0x00007fd5f825a870>

Structure for #<Metabolite:0x00007fd5f825a870>

3D Structure for #<Metabolite:0x00007fd5f825a870>