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Showing metabocard for 1-Methylethyl heptanoic acid (HMDB0094654)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:13:09 UTC
Update Date2023-02-21 17:31:12 UTC
HMDB IDHMDB0094654
Secondary Accession Numbers
  • HMDB94654
Metabolite Identification
Common Name1-Methylethyl heptanoic acid
Description1-Methylethyl heptanoic acid, also known as propan-2-yl heptanoic acid or heptanoate, 1-methylethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 1-Methylethyl heptanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094654 (1-Methylethyl heptanoic acid)


  Mrv1652308011704132D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    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
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0094654 (1-Methylethyl heptanoic acid)

HMDB0094654
     RDKit          3D
1-Methylethyl heptanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3388   -0.0422   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.4553    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.0309   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.4062   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.2333    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.1250    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.2532    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    0.8794   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.0485    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.3169   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -0.9331   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    1.2110    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.9664   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -0.0571    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.8014   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.5496    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.0921    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.5944   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.0444   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -0.0504   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -1.5072   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.1765    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3278    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.3745    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -1.2396    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.8566   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.8309   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.7748   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -1.1951   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    2.2801   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600    1.0920   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    0.8906    1.0408 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
  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
 10 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
M  END
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3D SDF for HMDB0094654 (1-Methylethyl heptanoic acid)


  Mrv1652308011704132D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    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
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094654

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
RMQUEHVMCJEEOS-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34700210353016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl heptanoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.174741828

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0402815787942385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6111

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl heptanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094654 (1-Methylethyl heptanoic acid)

HMDB0094654
     RDKit          3D
1-Methylethyl heptanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3388   -0.0422   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.4553    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.0309   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.4062   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.2333    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.1250    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.2532    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    0.8794   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.0485    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.3169   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -0.9331   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    1.2110    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.9664   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -0.0571    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.8014   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.5496    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.0921    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.5944   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.0444   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -0.0504   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -1.5072   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.1765    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3278    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.3745    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -1.2396    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.8566   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.8309   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.7748   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -1.1951   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    2.2801   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600    1.0920   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    0.8906    1.0408 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
  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
 10 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
M  END
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PDB for HMDB0094654 (1-Methylethyl 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       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.162  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    2    3   12                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0094654 (1-Methylethyl heptanoic acid)

COMPND    HMDB0094654
HETATM    1  C1  UNL     1       5.339  -0.042  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.951  -0.455   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.980  -0.031  -0.914  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.551  -0.406  -0.558  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.099   0.233   0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.289  -0.125   1.077  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.342   0.253   0.141  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.090   0.879  -0.903  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.693  -0.049   0.333  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.695   0.317  -0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.397  -0.933  -1.065  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.752   1.211   0.019  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.284   0.966  -0.713  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.969  -0.057   0.649  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.683  -0.801  -1.002  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.866  -1.550   0.321  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.743   0.092   1.117  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.238  -0.594  -1.833  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.058   1.044  -1.134  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.932  -0.050  -1.400  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.454  -1.507  -0.512  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.764  -0.177   1.527  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.275   1.328   0.735  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.545   0.375   2.060  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.292  -1.240   1.282  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.228   0.857  -1.405  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.772  -0.831  -2.093  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.671  -1.775  -1.057  1.00  0.00           H  
HETATM   29  H17 UNL     1      -5.224  -1.195  -0.348  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.480   2.280  -0.036  1.00  0.00           H  
HETATM   31  H19 UNL     1      -5.660   1.092  -0.614  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.057   0.891   1.041  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    8    9
CONECT    9   10
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END
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SMILES for HMDB0094654 (1-Methylethyl heptanoic acid)

CCCCCCC(=O)OC(C)C
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INCHI for HMDB0094654 (1-Methylethyl heptanoic acid)

InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
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Synonyms
ValueSource
1-Methylethyl heptanoateGenerator
Propan-2-yl heptanoic acidHMDB
Heptanoate, 1-methylethyl esterHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.268
Monoisotopic Molecular Weight172.146329884
IUPAC Namepropan-2-yl heptanoate
Traditional Nameisopropyl heptanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
InChI KeyRMQUEHVMCJEEOS-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
logP3.89ALOGPS
logP3.17ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability21.35 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]+142.81331661259
DarkChem[M-H]-140.81231661259
DeepCCS[M+H]+147.30730932474
DeepCCS[M-H]-143.63430932474
DeepCCS[M-2H]-181.50530932474
DeepCCS[M+Na]+156.88530932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-147.432859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methylethyl heptanoic acidCCCCCCC(=O)OC(C)C1335.3Standard polar33892256
1-Methylethyl heptanoic acidCCCCCCC(=O)OC(C)C1113.9Standard non polar33892256
1-Methylethyl heptanoic acidCCCCCCC(=O)OC(C)C1143.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylethyl heptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-597babf2d6a6302d7ff02017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylethyl 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-Methylethyl heptanoic acid 10V, Negative-QTOFsplash10-00di-3900000000-a4af963ce3c0d777f7372017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 20V, Negative-QTOFsplash10-0a4i-9500000000-40bb9386fd431538e0152017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-68f618dc5770f69300a32017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 10V, Positive-QTOFsplash10-0229-1900000000-f5820ea2b097b002988a2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 20V, Positive-QTOFsplash10-03di-9500000000-b5eac1634a262975c4cb2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-8feb0bf58b2288549b482017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 10V, Positive-QTOFsplash10-001r-9500000000-91df2aeca40cc767406c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 20V, Positive-QTOFsplash10-01ox-9000000000-efd09036edc87f9981e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-264eba09ff85596ea46b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 10V, Negative-QTOFsplash10-0229-0900000000-2a755fc41e41ebe9794f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 20V, Negative-QTOFsplash10-01ox-9800000000-314a4c192d613c5a045d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylethyl heptanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-4d2187e112f9a4eff3e52021-09-25Wishart 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 ID454194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520710
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.