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Showing metabocard for 4-Methyloctan-1-ol (HMDB0246514)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:31:54 UTC
Update Date2021-09-26 22:55:39 UTC
HMDB IDHMDB0246514
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methyloctan-1-ol
Description4-Methyloctan-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 4-methyloctan-1-ol is considered to be a fatty alcohol. Based on a literature review very few articles have been published on 4-Methyloctan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyloctan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyloctan-1-ol 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246514 (4-Methyloctan-1-ol)


  Mrv1652309112101322D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  5  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
M  END
Download

3D MOL for HMDB0246514 (4-Methyloctan-1-ol)

HMDB0246514
     RDKit          3D
4-Methyloctan-1-ol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1622    1.9696   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.6211    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.3402   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.9757    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -1.4455    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.8387    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.6274    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.5318   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.2941   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    1.7695    0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    1.8702   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    2.3688    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.7088   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.5886    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -0.1360   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.4274   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.1295    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -1.0415    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.7809   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.8193   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.6747    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -3.4393    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -3.1990    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.2877   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3108    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.0990   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.2542   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    2.0692   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.6006   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.9340    1.2019 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
Download

3D SDF for HMDB0246514 (4-Methyloctan-1-ol)


  Mrv1652309112101322D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  5  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
M  END
> <DATABASE_ID>
HMDB0246514

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
MWWKESKJRHQWEF-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.1240893237558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyloctan-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.8706157023333327

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.785717955976594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.017726966055836

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.087500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyloctan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246514 (4-Methyloctan-1-ol)

HMDB0246514
     RDKit          3D
4-Methyloctan-1-ol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1622    1.9696   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.6211    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.3402   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.9757    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -1.4455    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.8387    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.6274    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.5318   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.2941   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    1.7695    0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    1.8702   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    2.3688    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.7088   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.5886    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -0.1360   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.4274   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.1295    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -1.0415    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.7809   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.8193   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.6747    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -3.4393    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -3.1990    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.2877   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3108    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.0990   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.2542   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    2.0692   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.6006   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.9340    1.2019 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0246514 (4-Methyloctan-1-ol)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0246514 (4-Methyloctan-1-ol)

COMPND    HMDB0246514
HETATM    1  C1  UNL     1      -3.162   1.970  -0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.841   0.621   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.361   0.340  -0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.942  -0.976   0.385  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.403  -1.445   0.066  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.638  -2.839   0.743  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.620  -0.627   0.162  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.704   0.532  -0.741  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.029   1.294  -0.564  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.185   1.770   0.711  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.243   1.870  -1.448  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.134   2.369   0.008  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.396   2.709  -0.044  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.882   0.589   1.322  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.502  -0.136  -0.235  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.212   0.427  -1.218  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.830   1.130   0.440  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.166  -1.042   1.507  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.665  -1.781  -0.018  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.307  -1.819  -1.052  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.739  -2.675   1.816  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.234  -3.439   0.439  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.596  -3.199   0.307  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.528  -1.288  -0.057  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.830  -0.311   1.242  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.819   0.099  -1.793  1.00  0.00           H  
HETATM   27  H17 UNL     1       0.906   1.254  -0.752  1.00  0.00           H  
HETATM   28  H18 UNL     1       3.034   2.069  -1.353  1.00  0.00           H  
HETATM   29  H19 UNL     1       3.874   0.601  -0.787  1.00  0.00           H  
HETATM   30  H20 UNL     1       2.357   1.934   1.202  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   30
END
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SMILES for HMDB0246514 (4-Methyloctan-1-ol)

CCCCC(C)CCCO
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INCHI for HMDB0246514 (4-Methyloctan-1-ol)

InChI=1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H20O
Average Molecular Weight144.258
Monoisotopic Molecular Weight144.151415264
IUPAC Name4-methyloctan-1-ol
Traditional Name4-methyloctan-1-ol
CAS Registry NumberNot Available
SMILES
CCCCC(C)CCCO
InChI Identifier
InChI=1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3
InChI KeyMWWKESKJRHQWEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.58ALOGPS
logP2.87ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.09 m³·mol⁻¹ChemAxon
Polarizability19.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.15830932474
DeepCCS[M-H]-136.31130932474
DeepCCS[M-2H]-172.91930932474
DeepCCS[M+Na]+148.04530932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+141.632859911
AllCCS[M+Na]+142.732859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-143.632859911
AllCCS[M+HCOO]-146.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.0719 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2096.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid481.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid177.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid282.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid683.5 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 Acid642.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1302.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid434.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1462.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid457.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate473.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA423.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyloctan-1-olCCCCC(C)CCCO1634.7Standard polar33892256
4-Methyloctan-1-olCCCCC(C)CCCO1128.1Standard non polar33892256
4-Methyloctan-1-olCCCCC(C)CCCO1133.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyloctan-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0553-9200000000-85bc501e36a9f351fd602021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyloctan-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyloctan-1-ol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyloctan-1-ol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 10V, Positive-QTOFsplash10-0c0c-9100000000-a0ce9ef7467b5b986ce02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 20V, Positive-QTOFsplash10-052f-9000000000-30d37df0c3a76dfd40902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 40V, Positive-QTOFsplash10-0006-9000000000-82a5dd6a9ccd000b3d9f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 10V, Negative-QTOFsplash10-0006-0900000000-7581fb318166e202c9262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 20V, Negative-QTOFsplash10-0006-0900000000-564529a23e20b65f2ee92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyloctan-1-ol 40V, Negative-QTOFsplash10-052f-9400000000-e1874a979296a6d706bf2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID2284015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015987
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. 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 ]