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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2010-07-23 12:20:09 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0013639

Secondary Accession Numbers

HMDB13639

Metabolite Identification

Common Name

8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

Description

8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid.

Structure

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

HMDB0013639
     RDKit          3D
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.7568   -1.2401    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -1.4352   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.1190   -1.2090 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.9712   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.2051   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.0428   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.2117    1.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.3860   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.3343   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7693   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -0.5476    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -0.4309    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -0.3944    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.3562    2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.6625    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.7900    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.9040   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.1474   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    1.9508   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.1505    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.7875   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.0224   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.0314   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.0762    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.5809   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.2617   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.5801    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.3110   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    1.4858   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.5809   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.2905   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.8440    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.5748    2.9269 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END


  Mrv0541 02271200282D          

 14 13  0  0  0  0            999 V2000
    5.3328   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -8.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -7.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -8.2337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -9.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -8.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013639

> <DATABASE_NAME>
hmdb

> <SMILES>
NCSCCC(S)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)

> <INCHI_KEY>
YNZQCBXDUUGFIX-UHFFFAOYSA-N

> <FORMULA>
C9H19NO2S2

> <MOLECULAR_WEIGHT>
237.383

> <EXACT_MASS>
237.085720237

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.956124541600122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.8259533793213616

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067361201339093

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354484102593489

> <JCHEM_PKA_STRONGEST_BASIC>
8.322692038145012

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
63.68130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013639
     RDKit          3D
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.7568   -1.2401    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -1.4352   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.1190   -1.2090 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.9712   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.2051   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.0428   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.2117    1.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.3860   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.3343   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7693   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -0.5476    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -0.4309    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -0.3944    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.3562    2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.6625    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.7900    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.9040   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.1474   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    1.9508   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.1505    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.7875   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.0224   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.0314   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.0762    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.5809   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.2617   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.5801    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.3110   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    1.4858   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.5809   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.2905   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.8440    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.5748    2.9269 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       9.955 -16.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621 -15.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.288 -15.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287 -16.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956 -15.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.289 -16.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.622 -16.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954 -15.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.620 -16.140   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954 -13.830   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      16.623 -15.370   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      12.622 -17.680   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      17.957 -16.140   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.290 -15.370   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    6                                                       
CONECT    6    5   11                                                       
CONECT    7    3    5   12                                                  
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   13                                                       
CONECT   12    7                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0013639
HETATM    1  N1  UNL     1       4.757  -1.240   1.086  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.500  -1.435  -0.351  1.00  0.00           C  
HETATM    3  S1  UNL     1       4.238   0.119  -1.209  1.00  0.00           S  
HETATM    4  C2  UNL     1       2.750   0.971  -0.710  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.479   0.205  -1.100  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.325   1.043  -0.615  1.00  0.00           C  
HETATM    7  S2  UNL     1       0.498   1.212   1.190  1.00  0.00           S  
HETATM    8  C5  UNL     1      -1.015   0.386  -0.860  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.070   1.334  -0.327  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.464   0.769  -0.524  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.641  -0.548   0.189  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.430  -0.431   1.644  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.273  -0.394   2.134  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.510  -0.356   2.536  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.986  -0.663   1.499  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.687  -0.790   1.232  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.423  -1.904  -0.749  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.660  -2.147  -0.476  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.717   1.951  -1.209  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.764   1.151   0.384  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.464  -0.787  -0.594  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.452   0.022  -2.173  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.339   2.031  -1.086  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.894  -0.076   1.662  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.097  -0.581  -0.368  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.213   0.262  -1.950  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.900   1.580   0.739  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.038   2.311  -0.867  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.211   1.486  -0.171  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.648   0.581  -1.601  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.007  -1.290  -0.302  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.714  -0.844   0.019  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.703   0.575   2.927  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   13   14
CONECT   14   33
END

HMDB0013639
     RDKit          3D
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.7568   -1.2401    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -1.4352   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.1190   -1.2090 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.9712   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.2051   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.0428   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.2117    1.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.3860   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.3343   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7693   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -0.5476    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -0.4309    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -0.3944    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.3562    2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.6625    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.7900    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.9040   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.1474   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    1.9508   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.1505    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.7875   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.0224   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.0314   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.0762    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.5809   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.2617   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.5801    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.3110   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    1.4858   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.5809   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.2905   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.8440    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.5748    2.9269 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoate	Generator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoate	Generator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoic acid	Generator

Chemical Formula

C₉H₁₉NO₂S₂

Average Molecular Weight

237.383

Monoisotopic Molecular Weight

237.085720237

IUPAC Name

8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

Traditional Name

8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

CAS Registry Number

Not Available

SMILES

NCSCCC(S)CCCCC(O)=O

InChI Identifier

InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)

InChI Key

YNZQCBXDUUGFIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Thia fatty acid
Alkylthiol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Primary aliphatic amine
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0013639)
Adiposome (HMDB: HMDB0013639)

Excreta

Biofluid or Excreta

Feces (PMID: 26848182)
Urine (HMDB: HMDB0013639)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013639)

Source

Endogenous

Endogenous (HMDB: HMDB0013639)

Animal

Animal (HMDB: HMDB0013639)

Exogenous

Food

Food (HMDB: HMDB0013639)

Exogenous (HMDB: HMDB0013639)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013639)

Biochemical pathway

Metabolic pathway

Ammonia Recycling (HMDB: HMDB0013639)
Ammonia Recycling (PathBank: SMP0063579)
Glycine and Serine Metabolism (PathBank: SMP0087466)

Disease pathway

Sarcosinemia (PathBank: SMP0120521)
Dihydropyrimidine Dehydrogenase Deficiency (DHPD) (PathBank: SMP0120694)
Non-Ketotic Hyperglycinemia (PathBank: SMP0120534)
3-Phosphoglycerate Dehydrogenase Deficiency (PathBank: SMP0120872)
Dimethylglycine Dehydrogenase Deficiency (PathBank: SMP0120695)
Hyperglycinemia, Non-Ketotic (PathBank: SMP0120770)

Lipid metabolism pathway (HMDB: HMDB0013639)

Cellular process

Cell signaling (HMDB: HMDB0013639)

Biochemical process

Lipid transport (HMDB: HMDB0013639)

Role

Biological role

Energy source (HMDB: HMDB0013639)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013639)

Physical Properties

State

Solid

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
Water Solubility	0.12 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-0.83	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	63.68 m³·mol⁻¹	ChemAxon
Polarizability	26.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.244	31661259
DarkChem	[M-H]-	150.642	31661259
DeepCCS	[M+H]+	147.59	30932474
DeepCCS	[M-H]-	143.564	30932474
DeepCCS	[M-2H]-	180.779	30932474
DeepCCS	[M+Na]+	156.442	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	148.0	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	159.5	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.39 minutes	32390414
Predicted by Siyang on May 30, 2022	10.174 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	140.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1379.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	112.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	330.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	526.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	769.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	269.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	888.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	415.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	305.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid	NCSCCC(S)CCCCC(O)=O	3374.3	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid	NCSCCC(S)CCCCC(O)=O	1927.9	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid	NCSCCC(S)CCCCC(O)=O	2154.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(S)CCSCN	2180.1	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #2	C[Si](C)(C)SC(CCCCC(=O)O)CCSCN	2234.8	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #3	C[Si](C)(C)NCSCCC(S)CCCCC(=O)O	2276.1	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C	2275.5	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C	2303.8	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C	3150.4	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C	2316.2	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C	2250.6	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C	2802.6	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3	C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C	2359.8	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3	C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C	2353.4	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3	C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C	2944.5	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C	2452.4	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C	2279.2	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C	2926.6	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	2395.2	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	2451.0	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	2581.5	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2428.4	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2414.1	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2743.5	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C	2527.0	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C	2518.8	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C	2733.4	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2509.0	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2570.6	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2447.3	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN	2433.3	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN	2470.0	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O	2526.3	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	2789.5	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	2713.2	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	3107.2	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C	2791.3	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C	2635.1	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C	2968.3	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C	2880.0	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C	2729.8	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C	2979.9	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2888.5	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2650.5	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C	3027.7	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3112.3	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2983.3	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2843.7	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.0	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.3	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.1	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.2	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.3	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.9	Standard polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3245.1	Standard non polar	33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2833.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-598199d2a65b77ff41d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9120000000-cda7310cb27749fdfc77	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Positive-QTOF	splash10-05g0-0590000000-ceb017fe550926aa15ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Positive-QTOF	splash10-0bvl-1930000000-e7f9a90a12b17b5bbc09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Positive-QTOF	splash10-08fu-9800000000-20d63dfb14ae841187c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Negative-QTOF	splash10-0f79-3390000000-7dd32776594d4d4496c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Negative-QTOF	splash10-024i-9620000000-c0c06c0bb851f78aa0a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Negative-QTOF	splash10-004i-9000000000-87195000e97a01a1751e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Negative-QTOF	splash10-000i-0190000000-3f9acff2b0b31de56b31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Negative-QTOF	splash10-0a4r-4790000000-120b13737c2ead494bca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Negative-QTOF	splash10-03di-9100000000-59078037a35c9c332006	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Positive-QTOF	splash10-000i-0190000000-4ae63cc2eff61163d64e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Positive-QTOF	splash10-006x-0920000000-15bf5e49e4aee96ebd91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Positive-QTOF	splash10-03dj-9100000000-3ced32072f849574d0ac	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Nitrogen metabolism	Not Available
Glycine, serine and threonine metabolism	Not Available
Dimethylglycine Dehydrogenase Deficiency		Not Available
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)		Not Available
Sarcosinemia		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Iron deficiency	26848182	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26848182	details

Associated Disorders and Diseases

Disease References

Iron deficiency
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Ulcerative colitis
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029611

KNApSAcK ID

Not Available

Chemspider ID

35032770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481912

PDB ID

Not Available

ChEBI ID

169109

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid (HMDB0013639)

MOL for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

3D MOL for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

3D SDF for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

3D-SDF for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

PDB for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

3D PDB for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

SMILES for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

INCHI for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

Structure for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

3D Structure for HMDB0013639 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra