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Showing metabocard for 1-Nonanethiol (HMDB0243973)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:50 UTC
Update Date2021-09-26 22:51:23 UTC
HMDB IDHMDB0243973
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Nonanethiol
Description1-Nonanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 1-Nonanethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nonanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nonanethiol 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 HMDB0243973 (1-Nonanethiol)


  Mrv1652309102123112D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0243973 (1-Nonanethiol)

HMDB0243973
     RDKit          3D
1-Nonanethiol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.1843    1.0307   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.2744    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.2657    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.1710   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1632    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.0688   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.0629    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.0294   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.0314    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.1374   -0.9075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.8743   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    1.3939   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    1.7971   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -0.3738    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.1156   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.2362    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.5848    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -1.0177   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.7776   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -1.1240    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    0.6359    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.9267   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8508   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.7972    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -0.9773    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.9043   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.9077   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.9131    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.8466    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.0933   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  5 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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3D SDF for HMDB0243973 (1-Nonanethiol)


  Mrv1652309102123112D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243973

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

> <INCHI_KEY>
ZVEZMVFBMOOHAT-UHFFFAOYSA-N

> <FORMULA>
C9H20S

> <MOLECULAR_WEIGHT>
160.32

> <EXACT_MASS>
160.128571818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68135565442677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonane-1-thiol

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.279534666999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.1685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nonanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243973 (1-Nonanethiol)

HMDB0243973
     RDKit          3D
1-Nonanethiol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.1843    1.0307   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.2744    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.2657    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.1710   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1632    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.0688   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.0629    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.0294   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.0314    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.1374   -0.9075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.8743   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    1.3939   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    1.7971   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -0.3738    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.1156   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.2362    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.5848    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -1.0177   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.7776   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -1.1240    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    0.6359    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.9267   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8508   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.7972    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -0.9773    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.9043   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.9077   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.9131    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.8466    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.0933   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  5 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 HMDB0243973 (1-Nonanethiol)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   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  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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 HMDB0243973 (1-Nonanethiol)

COMPND    HMDB0243973
HETATM    1  C1  UNL     1      -4.184   1.031  -0.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.099  -0.274   0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.770  -0.266   0.870  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.685  -0.171  -0.196  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.358  -0.163   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.769  -0.069  -0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.085  -0.063   0.278  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.253   0.029  -0.692  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.527   0.031   0.125  1.00  0.00           C  
HETATM   10  S1  UNL     1       5.996   0.137  -0.908  1.00  0.00           S  
HETATM   11  H1  UNL     1      -3.951   0.874  -1.703  1.00  0.00           H  
HETATM   12  H2  UNL     1      -5.241   1.394  -0.517  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.498   1.797  -0.228  1.00  0.00           H  
HETATM   14  H4  UNL     1      -4.934  -0.374   0.857  1.00  0.00           H  
HETATM   15  H5  UNL     1      -4.087  -1.116  -0.569  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.668  -1.236   1.388  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.656   0.585   1.557  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.699  -1.018  -0.884  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.800   0.778  -0.745  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.214  -1.124   1.081  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.275   0.636   1.282  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.758  -0.927  -1.174  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.657   0.851  -1.100  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.064   0.797   0.979  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.148  -0.977   0.901  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.151   0.904  -1.331  1.00  0.00           H  
HETATM   27  H17 UNL     1       3.246  -0.908  -1.286  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.583  -0.913   0.697  1.00  0.00           H  
HETATM   29  H19 UNL     1       4.461   0.847   0.864  1.00  0.00           H  
HETATM   30  H20 UNL     1       6.422  -1.093  -1.387  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   20   21
CONECT    6    7   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 HMDB0243973 (1-Nonanethiol)

CCCCCCCCCS
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INCHI for HMDB0243973 (1-Nonanethiol)

InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H20S
Average Molecular Weight160.32
Monoisotopic Molecular Weight160.128571818
IUPAC Namenonane-1-thiol
Traditional Name1-nonanethiol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCS
InChI Identifier
InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChI KeyZVEZMVFBMOOHAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • 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
logP5.63ALOGPS
logP4.28ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability21.68 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
DeepCCS[M+H]+147.66130932474
DeepCCS[M-H]-145.30330932474
DeepCCS[M-2H]-181.00230932474
DeepCCS[M+Na]+156.08430932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.732859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-149.232859911
AllCCS[M+HCOO]-151.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202221.4323 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.71 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2884.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid798.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid294.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid551.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid899.7 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 Acid970.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)521.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1883.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid554.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1761.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid715.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid548.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate829.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA721.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NonanethiolCCCCCCCCCS1437.9Standard polar33892256
1-NonanethiolCCCCCCCCCS1216.0Standard non polar33892256
1-NonanethiolCCCCCCCCCS1226.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nonanethiol,1TMS,isomer #1CCCCCCCCCS[Si](C)(C)C1450.6Semi standard non polar33892256
1-Nonanethiol,1TMS,isomer #1CCCCCCCCCS[Si](C)(C)C1477.1Standard non polar33892256
1-Nonanethiol,1TMS,isomer #1CCCCCCCCCS[Si](C)(C)C1504.9Standard polar33892256
1-Nonanethiol,1TBDMS,isomer #1CCCCCCCCCS[Si](C)(C)C(C)(C)C1673.6Semi standard non polar33892256
1-Nonanethiol,1TBDMS,isomer #1CCCCCCCCCS[Si](C)(C)C(C)(C)C1661.3Standard non polar33892256
1-Nonanethiol,1TBDMS,isomer #1CCCCCCCCCS[Si](C)(C)C(C)(C)C1646.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-9200000000-cef9abb9e0c1382e27582021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanethiol 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-Nonanethiol 10V, Positive-QTOFsplash10-08p3-9400000000-df622c32c37a08dad1112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanethiol 20V, Positive-QTOFsplash10-0a4l-9000000000-25caafe092f2b454e4062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanethiol 40V, Positive-QTOFsplash10-052f-9000000000-9178670906d69c6c07ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-89f90a24fc4b281f17162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-89f90a24fc4b281f17162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanethiol 40V, Negative-QTOFsplash10-0a59-9100000000-83f9c44653b0d2daae392021-10-12Wishart 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 ID14349
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15077
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 ]