Showing metabocard for (E)-2-decenoicacid (MMDBc0007362)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:34:30 UTC
Update Date2024-10-09 18:44:37 UTC
Metabolite IDMMDBc0007362
Metabolite Identification
Common Name(E)-2-decenoicacid
Descriptiontrans-Dec-2-enoic acid, also known as 10:1, N-8 trans or (2E)-decenoic acid, 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. trans-Dec-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9228ec5ba0>


  Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
    9.4475   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9228ec5ba0>

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9228ec5ba0>


  Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
    9.4475   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007362

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+

> <INCHI_KEY>
WXBXVVIUZANZAU-CMDGGOBGSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.972718187788033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-dec-2-enoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.5869942773333325

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.570899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-decenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9228ec5ba0>

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9228ec5ba0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      17.635 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.969 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.303 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.636 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.970 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.304 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.637 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.971 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.305 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.639 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.305 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.302 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9228ec5ba0>

COMPND    HMDB0010726
HETATM    1  C1  UNL     1      -3.456   0.168  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.409   0.390   0.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.576  -0.632   1.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.144  -0.641   0.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.552   0.711   1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.881   0.830   0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.090   0.561  -0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.534   0.709  -0.946  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.202  -0.316  -1.423  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.612  -0.248  -1.719  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.228  -1.242  -2.175  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.328   0.919  -1.510  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.096   1.084  -1.319  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.497  -0.012  -1.154  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.848  -0.698  -1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.462   0.256   1.084  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.142   1.432   0.967  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.611  -0.344   2.519  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.050  -1.616   1.334  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.612  -1.404   1.588  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.075  -0.976  -0.069  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.125   1.483   0.660  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.619   0.939   2.293  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.571   0.192   1.374  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.195   1.880   0.983  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.738  -0.449  -0.953  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.538   1.340  -1.241  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.044   1.632  -0.767  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.666  -1.262  -1.603  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.647   1.179  -0.590  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   30
END
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SMILES for #<Metabolite:0x00007f9228ec5ba0>

CCCCCCC\C=C\C(O)=O
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INCHI for #<Metabolite:0x00007f9228ec5ba0>

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+
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Synonyms
ValueSource
(2E)-Decenoic acidChEBI
(e)-2-Decenoic acidChEBI
(e)-2-DecensaeureChEBI
10:1, N-8 transChEBI
2-trans-Decenoic acidChEBI
C10:1, N-8 transChEBI
(2E)-DecenoateGenerator
(e)-2-DecenoateGenerator
2-trans-DecenoateGenerator
trans-Dec-2-enoateGenerator
2-Decenoic acidMeSH
2-Decenoic acid, (e)-isomerMeSH
cis-2-Decenoic acidMeSH
Molecular FormulaC10H18O2
Average Mass170.2487
Monoisotopic Mass170.13067982
IUPAC Name(2E)-dec-2-enoic acid
Traditional Nametrans-2-decenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+
InChI KeyWXBXVVIUZANZAU-CMDGGOBGSA-N