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Showing metabocard for 2-Ethylsuberic acid (HMDB0059708)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2023-02-21 17:29:13 UTC
HMDB IDHMDB0059708
Secondary Accession Numbers
  • HMDB59708
Metabolite Identification
Common Name2-Ethylsuberic acid
Description2-Ethylsuberic acid, also known as 2-ethylsuberate or 2-ethyloctanedioate, 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. 2-Ethylsuberic acid is a weakly acidic compound (based on its pKa).
Structure
Data?1677000553
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059708 (2-Ethylsuberic acid)


  Mrv0541 01091312042D          

 14 13  0  0  0  0            999 V2000
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    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
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059708 (2-Ethylsuberic acid)

HMDB0059708
     RDKit          3D
2-Ethylsuberic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.3213   -0.4259   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    0.6603   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    0.1582    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.7334    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.0076    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.9143    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1102   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -0.9534   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -0.1505   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6251   -1.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    1.1724   -1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    1.3345    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    2.5054    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.1621    2.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.3604   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.0155   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.6126   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.2701   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    1.3837   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.4762    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.5584    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.1786    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.8783    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.3280   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1994    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -1.7699   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    0.8039   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.2117   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -1.8030   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.3083    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    1.8640   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    1.4703    3.2709 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  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
M  END
Download

3D SDF for HMDB0059708 (2-Ethylsuberic acid)


  Mrv0541 01091312042D          

 14 13  0  0  0  0            999 V2000
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    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
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059708

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCCCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
WUDDSDIHJHPJRP-UHFFFAOYSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.2475

> <EXACT_MASS>
202.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15651053888167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyloctanedioic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.367346635999999

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.022801634835855

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289905692369059

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.11650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyloctanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059708 (2-Ethylsuberic acid)

HMDB0059708
     RDKit          3D
2-Ethylsuberic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.3213   -0.4259   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    0.6603   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    0.1582    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.7334    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.0076    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.9143    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1102   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -0.9534   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -0.1505   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6251   -1.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    1.1724   -1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    1.3345    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    2.5054    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.1621    2.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.3604   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.0155   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.6126   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.2701   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    1.3837   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.4762    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.5584    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.1786    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.8783    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.3280   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1994    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -1.7699   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    0.8039   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.2117   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -1.8030   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.3083    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    1.8640   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    1.4703    3.2709 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  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
M  END
Download

PDB for HMDB0059708 (2-Ethylsuberic acid)

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  C   UNK     0      11.383  -8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.351  -8.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.210  -5.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.806  -4.049   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
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    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0059708 (2-Ethylsuberic acid)

COMPND    HMDB0059708
HETATM    1  C1  UNL     1      -3.321  -0.426  -1.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.946   0.660  -0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.497   0.158   0.840  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.281  -0.733   0.731  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.105  -0.008   0.115  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.105  -0.914   0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.240  -0.110  -0.613  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.488  -0.953  -0.746  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.573  -0.150  -1.356  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.717  -0.625  -1.575  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.357   1.172  -1.713  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.184   1.334   1.691  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.312   2.505   1.257  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.740   1.162   2.995  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.641  -1.360  -0.956  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.135  -0.016  -2.109  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.449  -0.613  -2.117  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.124   1.270  -0.919  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.786   1.384  -0.324  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.295  -0.476   1.329  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.548  -1.558   0.035  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.998  -1.179   1.696  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.205   0.878   0.691  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.321   0.328  -0.918  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.451  -1.199   1.040  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.821  -1.770  -0.596  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.451   0.804  -0.032  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.953   0.212  -1.637  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.283  -1.803  -1.439  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.863  -1.308   0.234  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.012   1.864  -1.057  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.836   1.470   3.271  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   12   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   10   11
CONECT   11   31
CONECT   12   13   13   14
CONECT   14   32
END
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SMILES for HMDB0059708 (2-Ethylsuberic acid)

CCC(CCCCCC(O)=O)C(O)=O
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INCHI for HMDB0059708 (2-Ethylsuberic acid)

InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-EthylsuberateGenerator
2-EthyloctanedioateHMDB
2-Ethylsuberic acidChEBI
Chemical FormulaC10H18O4
Average Molecular Weight202.2475
Monoisotopic Molecular Weight202.120509064
IUPAC Name2-ethyloctanedioic acid
Traditional Name2-ethyloctanedioic acid
CAS Registry Number3971-33-3
SMILES
CCC(CCCCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
InChI KeyWUDDSDIHJHPJRP-UHFFFAOYSA-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
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility1.32 g/LALOGPS
logP1.75ALOGPS
logP2.37ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.12 m³·mol⁻¹ChemAxon
Polarizability22.16 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
DarkChem[M+H]+150.25831661259
DarkChem[M-H]-149.11931661259
DeepCCS[M+H]+146.47230932474
DeepCCS[M-H]-142.44930932474
DeepCCS[M-2H]-180.11630932474
DeepCCS[M+Na]+155.78130932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.332859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.432859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethylsuberic acidCCC(CCCCCC(O)=O)C(O)=O2642.1Standard polar33892256
2-Ethylsuberic acidCCC(CCCCCC(O)=O)C(O)=O1473.6Standard non polar33892256
2-Ethylsuberic acidCCC(CCCCCC(O)=O)C(O)=O1687.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethylsuberic acid,1TMS,isomer #1CCC(CCCCCC(=O)O[Si](C)(C)C)C(=O)O1712.6Semi standard non polar33892256
2-Ethylsuberic acid,1TMS,isomer #2CCC(CCCCCC(=O)O)C(=O)O[Si](C)(C)C1704.0Semi standard non polar33892256
2-Ethylsuberic acid,2TMS,isomer #1CCC(CCCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1776.3Semi standard non polar33892256
2-Ethylsuberic acid,1TBDMS,isomer #1CCC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1948.3Semi standard non polar33892256
2-Ethylsuberic acid,1TBDMS,isomer #2CCC(CCCCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1946.4Semi standard non polar33892256
2-Ethylsuberic acid,2TBDMS,isomer #1CCC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2246.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylsuberic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9800000000-834e01394618961a2c0c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylsuberic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00g0-9561000000-d4901e7a2c8fc3720de72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylsuberic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 10V, Positive-QTOFsplash10-000i-0910000000-3a8fd24975561f94453f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 20V, Positive-QTOFsplash10-05n0-3900000000-cd473c90acb9bd8b365a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 40V, Positive-QTOFsplash10-0cdi-9300000000-0a6e2cc001a2be45f4f42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 10V, Negative-QTOFsplash10-0udi-0890000000-70f3f86ca0a35d21cb7e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 20V, Negative-QTOFsplash10-0pc9-1920000000-48f11d121cd07ac78ee62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 40V, Negative-QTOFsplash10-0a4l-9600000000-ab492f51ec06df82dbb62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 10V, Positive-QTOFsplash10-0udr-2940000000-ead6245bc3c7ce9ca25d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 20V, Positive-QTOFsplash10-0a4i-9100000000-cfabe2cd772921ffff4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 40V, Positive-QTOFsplash10-052f-9000000000-1334964d30a526279dad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 10V, Negative-QTOFsplash10-0udi-0490000000-32b369ee5426f5e013302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-7d42354a8e3f6e3566822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylsuberic acid 40V, Negative-QTOFsplash10-00kf-9100000000-70dcd3a465ab102fa8192021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19872
PDB IDNot Available
ChEBI ID68453
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.