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Showing metabocard for 11-Mercapto-1-undecanol (HMDB0244367)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:31:49 UTC
Update Date2021-09-26 22:52:03 UTC
HMDB IDHMDB0244367
Secondary Accession NumbersNone
Metabolite Identification
Common Name11-Mercapto-1-undecanol
Description11-sulfanylundecan-1-ol 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 very few articles have been published on 11-sulfanylundecan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-mercapto-1-undecanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Mercapto-1-undecanol 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 HMDB0244367 (11-Mercapto-1-undecanol)


  Mrv1652309102123322D          

 13 12  0  0  0  0            999 V2000
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  1  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
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244367 (11-Mercapto-1-undecanol)

HMDB0244367
     RDKit          3D
11-Mercapto-1-undecanol
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.9874   -1.3644    0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.0073    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    0.6881   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.3736   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.5548   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.2859    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -0.0094    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.3108    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.0712    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.4103   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -0.2299   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.1713    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    1.2224    0.8617 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.8188    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3418    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.2946    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.8159   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    0.5375   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.8812   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.7234   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.4306   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.6530   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -0.2211    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.3705    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.5535    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0998    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.3588   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.3514   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.0124    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.6750    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.4759   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.2072   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.4834   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -0.9300    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.8728   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.5055    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.0736    1.2520 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END
Download

3D SDF for HMDB0244367 (11-Mercapto-1-undecanol)


  Mrv1652309102123322D          

 13 12  0  0  0  0            999 V2000
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  1  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
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244367

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C11H24OS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2

> <INCHI_KEY>
ULGGZAVAARQJCS-UHFFFAOYSA-N

> <FORMULA>
C11H24OS

> <MOLECULAR_WEIGHT>
204.37

> <EXACT_MASS>
204.154786567

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.95522300189291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-sulfanylundecan-1-ol

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
3.7319933803333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939773034

> <JCHEM_PKA_STRONGEST_BASIC>
-1.992259409660916

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.2992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-sulfanylundecan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244367 (11-Mercapto-1-undecanol)

HMDB0244367
     RDKit          3D
11-Mercapto-1-undecanol
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.9874   -1.3644    0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.0073    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    0.6881   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.3736   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.5548   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.2859    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -0.0094    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.3108    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.0712    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.4103   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -0.2299   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.1713    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    1.2224    0.8617 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.8188    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3418    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.2946    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.8159   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    0.5375   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.8812   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.7234   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.4306   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.6530   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -0.2211    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.3705    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.5535    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0998    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.3588   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.3514   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.0124    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.6750    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.4759   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.2072   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.4834   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -0.9300    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.8728   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.5055    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.0736    1.2520 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END
Download

PDB for HMDB0244367 (11-Mercapto-1-undecanol)

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      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      26.220   7.438   0.000  0.00  0.00           S+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0244367 (11-Mercapto-1-undecanol)

COMPND    HMDB0244367
HETATM    1  O1  UNL     1      -4.987  -1.364   0.275  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.920   0.007   0.353  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.475   0.688  -0.877  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.198   0.374  -1.509  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.907   0.555  -0.803  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.655  -0.286   0.399  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.289  -0.009   1.038  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.775  -0.311   0.046  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.177  -0.071   0.647  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.154  -0.410  -0.451  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.584  -0.230  -0.029  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.914   1.171   0.385  1.00  0.00           C  
HETATM   13  S1  UNL     1       6.665   1.222   0.862  1.00  0.00           S  
HETATM   14  H1  UNL     1      -4.885  -1.819   1.135  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.503   0.342   1.306  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.053   0.295   0.505  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.541   1.816  -0.709  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.283   0.537  -1.671  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.135   0.881  -2.543  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.211  -0.723  -1.847  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.073   0.431  -1.574  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.821   1.653  -0.511  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.415  -0.221   1.160  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.669  -1.370   0.048  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.168  -0.554   1.978  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.269   1.100   1.215  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.751   0.359  -0.853  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.776  -1.351  -0.335  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.196   1.012   0.912  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.309  -0.675   1.554  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.008  -1.476  -0.702  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.922   0.207  -1.320  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.218  -0.483  -0.904  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.860  -0.930   0.779  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.770   1.873  -0.474  1.00  0.00           H  
HETATM   36  H23 UNL     1       4.316   1.506   1.261  1.00  0.00           H  
HETATM   37  H24 UNL     1       7.061  -0.074   1.252  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   37
END
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SMILES for HMDB0244367 (11-Mercapto-1-undecanol)

OCCCCCCCCCCCS
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INCHI for HMDB0244367 (11-Mercapto-1-undecanol)

InChI=1S/C11H24OS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
11-Sulphanylundecan-1-olGenerator
11-MercaptoundecanolMeSH
MUO alcoholMeSH
Chemical FormulaC11H24OS
Average Molecular Weight204.37
Monoisotopic Molecular Weight204.154786567
IUPAC Name11-sulfanylundecan-1-ol
Traditional Name11-sulfanylundecan-1-ol
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCCCS
InChI Identifier
InChI=1S/C11H24OS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
InChI KeyULGGZAVAARQJCS-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP5.2ALOGPS
logP3.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity62.3 m³·mol⁻¹ChemAxon
Polarizability26.96 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]+155.14330932474
DeepCCS[M-H]-152.73730932474
DeepCCS[M-2H]-188.76330932474
DeepCCS[M+Na]+164.22230932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.832859911
AllCCS[M+NH4]+151.632859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-155.532859911
AllCCS[M+Na-2H]-157.132859911
AllCCS[M+HCOO]-159.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
11-Mercapto-1-undecanolOCCCCCCCCCCCS2451.6Standard polar33892256
11-Mercapto-1-undecanolOCCCCCCCCCCCS1702.8Standard non polar33892256
11-Mercapto-1-undecanolOCCCCCCCCCCCS1736.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
11-Mercapto-1-undecanol,2TMS,isomer #1C[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C2013.7Semi standard non polar33892256
11-Mercapto-1-undecanol,2TMS,isomer #1C[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C2036.7Standard non polar33892256
11-Mercapto-1-undecanol,2TMS,isomer #1C[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C1956.3Standard polar33892256
11-Mercapto-1-undecanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C(C)(C)C2472.0Semi standard non polar33892256
11-Mercapto-1-undecanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C(C)(C)C2426.8Standard non polar33892256
11-Mercapto-1-undecanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCCCCCCCCS[Si](C)(C)C(C)(C)C2212.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9700000000-02f4c0484fc49c3b448f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-Mercapto-1-undecanol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 10V, Positive-QTOFsplash10-0a4i-9470000000-bba238fc06d3a92aa83d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 20V, Positive-QTOFsplash10-0adi-9000000000-011f7cf1efecf990c8192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 40V, Positive-QTOFsplash10-0a4m-9000000000-c634f7476ba01c88522d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 10V, Negative-QTOFsplash10-0udi-0090000000-8ac7c5ca4618476f99ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 20V, Negative-QTOFsplash10-0udi-0190000000-d2fe0c1a740d67a29e1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Mercapto-1-undecanol 40V, Negative-QTOFsplash10-0kai-9530000000-2446f9f43bad522bf04f2021-10-12Wishart 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 ID229887
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]