Hmdb loader

Showing metabocard for 1,1-Dimethylethyl heptanoic acid (HMDB0094659)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:13:56 UTC
Update Date2023-02-21 17:31:13 UTC
HMDB IDHMDB0094659
Secondary Accession Numbers
  • HMDB94659
Metabolite Identification
Common Name1,1-Dimethylethyl heptanoic acid
Description1,1-dimethylethyl heptanoic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 1,1-dimethylethyl heptanoic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. 1,1-dimethylethyl heptanoic acid can be found in feces.
Structure
Data?1677000673
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)


  Mrv1652308011704132D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

HMDB0094659
     RDKit          3D
1,1-Dimethylethyl heptanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.2528    0.7560    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -0.5832    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.5878   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -0.3170    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.3375   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.0677    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.0736   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.2799   -1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.1578    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.1652   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -1.1395   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2698   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.5062    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.8363    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    0.7838    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    1.5429    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.3523    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -0.7752   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.1742   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.5890   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.0856    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.6673    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    0.5090   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -1.2878   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.9384    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.7943    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -1.1173   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.1969   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -2.0233   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    1.6199   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.1050   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.8563   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.5705    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -0.1468    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    0.2962    2.0530 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 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
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)


  Mrv1652308011704132D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094659

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3

> <INCHI_KEY>
WLUUTGIJNRNHRF-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.21214536453204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl heptanoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.455318496333332

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.048454458762397

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl heptanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

HMDB0094659
     RDKit          3D
1,1-Dimethylethyl heptanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.2528    0.7560    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -0.5832    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.5878   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -0.3170    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.3375   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.0677    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.0736   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.2799   -1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.1578    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.1652   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -1.1395   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2698   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.5062    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.8363    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    0.7838    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    1.5429    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.3523    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -0.7752   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.1742   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.5890   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.0856    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.6673    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    0.5090   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -1.2878   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.9384    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.7943    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -1.1173   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.1969   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -2.0233   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    1.6199   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.1050   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.8563   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.5705    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -0.1468    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    0.2962    2.0530 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 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
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.289   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.726   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.186   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12   13                                                  
CONECT   11    2    3    4   13                                             
CONECT   12   10                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

COMPND    HMDB0094659
HETATM    1  C1  UNL     1       5.253   0.756   0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.981  -0.583   0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.650  -0.588  -0.591  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.516  -0.317   0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.217  -0.338  -0.411  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.087  -0.068   0.544  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.225  -0.074  -0.158  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.347  -0.280  -1.391  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.380   0.158   0.566  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.656   0.165  -0.042  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.993  -1.139  -0.696  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.665   1.270  -1.073  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.687   0.506   1.034  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.673   0.836   1.704  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.342   0.784   0.994  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.977   1.543   0.041  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.935  -1.352   0.914  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.774  -0.775  -0.624  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.628   0.174  -1.372  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.490  -1.589  -1.014  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.444  -1.086   1.156  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.637   0.667   0.850  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.251   0.509  -1.140  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.103  -1.288  -0.958  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.269   0.938   0.990  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.073  -0.794   1.383  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.619  -1.117  -1.743  1.00  0.00           H  
HETATM   28  H15 UNL     1      -5.109  -1.197  -0.776  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.662  -2.023  -0.145  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.710   1.620  -1.161  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.011   2.105  -0.758  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.371   0.856  -2.073  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.001   1.570   0.976  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.571  -0.147   0.867  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.295   0.296   2.053  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   33   34   35
END
Download

SMILES for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

CCCCCCC(=O)OC(C)(C)C
Download

INCHI for HMDB0094659 (1,1-Dimethylethyl heptanoic acid)

InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Dimethylethyl heptanoateGenerator
Tert-butyl heptanoic acidHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.295
Monoisotopic Molecular Weight186.161979948
IUPAC Nametert-butyl heptanoate
Traditional Nametert-butyl heptanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)OC(C)(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3
InChI KeyWLUUTGIJNRNHRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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
Biological locationSource
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
logP4.46ALOGPS
logP3.46ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability23.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.33931661259
DarkChem[M-H]-144.76931661259
DeepCCS[M+H]+151.63930932474
DeepCCS[M-H]-147.83330932474
DeepCCS[M-2H]-185.58330932474
DeepCCS[M+Na]+161.24730932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-153.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.7.29 minutes32390414
Predicted by Siyang on May 30, 202219.5228 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2612.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid667.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid247.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid892.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid912.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)84.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1593.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid536.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1639.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid613.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid465.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate603.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA616.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1356.6Standard polar33892256
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1138.4Standard non polar33892256
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1168.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylethyl heptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-b2985bd1a5ec808f9f0f2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylethyl heptanoic 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 - 1,1-Dimethylethyl heptanoic acid 10V, Negative-QTOFsplash10-000i-3900000000-80a93c6a1f415015eaf72017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Negative-QTOFsplash10-00dr-9600000000-5cefb34a7cca689ca9fd2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Negative-QTOFsplash10-00di-9100000000-45d730a61666130987432017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Positive-QTOFsplash10-01q0-1900000000-543c7fea3e82b70393eb2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Positive-QTOFsplash10-06vr-9400000000-8cf1cf350e015f69b52c2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-4d6d559dab320293b92b2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Positive-QTOFsplash10-06sr-9700000000-0e766ff1018334bf9d3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Positive-QTOFsplash10-0a4i-9100000000-3fd4756a0794e55c000b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-e154f4cebab57d4bfc8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Negative-QTOFsplash10-03g0-0900000000-634aa7492f6cac7152b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Negative-QTOFsplash10-01pc-2900000000-e4af0b03e4ce6c4f1f502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Negative-QTOFsplash10-0pb9-9700000000-a12cd180e4460ea8f9172021-09-22Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID474594
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545258
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 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.