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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:22:03 UTC

Update Date

2021-09-26 23:08:00 UTC

HMDB ID

HMDB0254179

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Loxanast

Description

Loxanast, also known as IG 10, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review very few articles have been published on Loxanast. This compound has been identified in human blood as reported by (PMID: 31557052 ). Loxanast is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Loxanast is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0254179
     RDKit          3D
Loxanast
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.4986   -0.2664    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    1.0927    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    1.7114    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.1309   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.1955   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.3294    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -0.7707    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -0.5237   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.1729   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.4509   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.7866   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.2813    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.6127    1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.6845   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.0119    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.8601    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -0.4434   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -1.0752    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.3165    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    1.7515   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    0.9350    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    2.4901    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.2043    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.1918   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.9037   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.8842   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.3548   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.3109    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0912    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.7589    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.5538   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0385   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.2068   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.2605   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.4851   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.4933    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.2757   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.2678   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -0.0281    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.0237    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.4747    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.9215    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv1652309112115222D          

 16 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -5.1406    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
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254179

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC1CCC(C)(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)

> <INCHI_KEY>
HARNFRANZLWZKO-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.860069238350412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.798483658000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644714801859207

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
65.8481

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254179
     RDKit          3D
Loxanast
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.4986   -0.2664    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    1.0927    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    1.7114    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.1309   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.1955   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.3294    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -0.7707    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -0.5237   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.1729   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.4509   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.7866   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.2813    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.6127    1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.6845   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.0119    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.8601    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -0.4434   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -1.0752    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.3165    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    1.7515   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    0.9350    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    2.4901    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.2043    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.1918   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.9037   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.8842   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.3548   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.3109    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0912    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.7589    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.5538   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0385   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.2068   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.2605   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.4851   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.4933    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.2757   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.2678   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -0.0281    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.0237    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.4747    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.9215    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.875  -6.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.152  -8.236   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.691  -8.182   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.429  -9.596   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   14                                             
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0254179
HETATM    1  C1  UNL     1      -4.499  -0.266   0.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.876   1.093   0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.361   1.711   1.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.887   1.131  -1.032  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.764   0.195  -0.874  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.866   0.329   0.310  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.197  -0.771   0.145  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.923  -0.524  -1.143  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.284  -1.173  -1.041  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.143  -0.451  -0.023  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.691   0.787  -0.696  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.294  -1.281   0.369  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.438  -1.613   1.556  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.200  -1.685  -0.577  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.321  -0.012   1.168  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.084  -0.860   1.334  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.339  -0.443  -0.354  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.756  -1.075   0.254  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.908  -0.317   1.361  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.780   1.752  -0.220  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.358   0.935   2.138  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.095   2.490   1.711  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.373   2.204   1.195  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.528   2.192  -1.111  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.486   0.904  -1.975  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.081  -0.884  -0.887  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.093   0.355  -1.789  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.355   1.311   0.349  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.395   0.091   1.279  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.327  -1.759   0.050  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.992   0.554  -1.400  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.350  -1.039  -1.964  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.114  -2.207  -0.652  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.774  -1.261  -2.018  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.528   0.485  -1.366  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.107   1.493   0.051  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.886   1.276  -1.280  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.975  -2.268  -1.374  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.962  -0.028   2.048  1.00  0.00           H  
HETATM   40  H24 UNL     1       1.980   1.024   0.977  1.00  0.00           H  
HETATM   41  H25 UNL     1       0.551  -0.475   2.230  1.00  0.00           H  
HETATM   42  H26 UNL     1       1.332  -1.921   1.568  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   16   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   12   15
CONECT   11   35   36   37
CONECT   12   13   13   14
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   41   42
END

HMDB0254179
     RDKit          3D
Loxanast
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.4986   -0.2664    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    1.0927    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    1.7114    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.1309   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.1955   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.3294    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -0.7707    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -0.5237   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.1729   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.4509   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.7866   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.2813    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.6127    1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.6845   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.0119    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.8601    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -0.4434   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -1.0752    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.3165    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    1.7515   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    0.9350    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    2.4901    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.2043    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.1918   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.9037   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.8842   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.3548   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.3109    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0912    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.7589    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.5538   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0385   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.2068   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.2605   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.4851   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.4933    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.2757   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.2678   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -0.0281    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.0237    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.4747    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.9215    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-4-isohexylcyclohexanecarboxylic acid	HMDB
IG 10	HMDB
IG 10, (cis)-isomer	HMDB
IG 10, (trans)-isomer	HMDB
IG-10	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid

Traditional Name

1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC1CCC(C)(CC1)C(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)

InChI Key

HARNFRANZLWZKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	4.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.85 m³·mol⁻¹	ChemAxon
Polarizability	27.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.404	30932474
DeepCCS	[M-H]-	152.385	30932474
DeepCCS	[M-2H]-	190.043	30932474
DeepCCS	[M+Na]+	165.707	30932474
AllCCS	[M+H]+	157.4	32859911
AllCCS	[M+H-H2O]+	153.8	32859911
AllCCS	[M+NH4]+	160.8	32859911
AllCCS	[M+Na]+	161.7	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Loxanast	CC(C)CCCC1CCC(C)(CC1)C(O)=O	2497.7	Standard polar	33892256
Loxanast	CC(C)CCCC1CCC(C)(CC1)C(O)=O	1610.0	Standard non polar	33892256
Loxanast	CC(C)CCCC1CCC(C)(CC1)C(O)=O	1720.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Loxanast GC-MS (Non-derivatized) - 70eV, Positive	splash10-055f-7900000000-0b2c56f92db2e6309219	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loxanast GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loxanast GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loxanast GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 10V, Positive-QTOF	splash10-004i-7290000000-539e3876bf14a92854d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 20V, Positive-QTOF	splash10-052g-9300000000-944e5ceff789b9e7d56e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 40V, Positive-QTOF	splash10-0a4l-9000000000-0c4738234d8119806581	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 10V, Negative-QTOF	splash10-004i-0090000000-7e001ca2a7ed11da2929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 20V, Negative-QTOF	splash10-004i-0090000000-8b5cc71e86d1e227c30a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loxanast 40V, Negative-QTOF	splash10-0573-4890000000-448f86e3c66f1cb31b27	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68890

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Loxanast (HMDB0254179)

MOL for HMDB0254179 (Loxanast)

3D MOL for HMDB0254179 (Loxanast)

3D SDF for HMDB0254179 (Loxanast)

3D-SDF for HMDB0254179 (Loxanast)

PDB for HMDB0254179 (Loxanast)

3D PDB for HMDB0254179 (Loxanast)

SMILES for HMDB0254179 (Loxanast)

INCHI for HMDB0254179 (Loxanast)

Structure for HMDB0254179 (Loxanast)

3D Structure for HMDB0254179 (Loxanast)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra