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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 18:51:09 UTC

Update Date

2021-09-14 15:46:58 UTC

HMDB ID

HMDB0006239

Secondary Accession Numbers

HMDB06239

Metabolite Identification

Common Name

S-aminomethyldihydrolipoamide

Description

S-aminomethyldihydrolipoamide belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, S-aminomethyldihydrolipoamide is considered to be a fatty amide. Based on a literature review very few articles have been published on S-aminomethyldihydrolipoamide.

Structure

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

HMDB0006239
     RDKit          3D
S-aminomethyldihydrolipoamide
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.8882    0.4752   -1.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.6542   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.0389    0.6458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.0266    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2188   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.8600    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.0107    1.1037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.6352    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.0089    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1150    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.4164    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    1.5264   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.9943   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    2.0475   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.6537   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.3140   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.1302   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.3836   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.8656   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.4625    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.8553   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.3196   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3596    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.0146    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.3352   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.4218    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.5977    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.8116    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.0237   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.0706    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7497    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.5071    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    2.9539    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.3669   -0.5301 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  1  0
 12 14  2  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
 13 33  1  0
 13 34  1  0
M  END


  Mrv0541 02231220342D          

 14 13  0  0  0  0            999 V2000
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006239

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)

> <INCHI_KEY>
KALYVIJGKPJBQV-UHFFFAOYSA-N

> <FORMULA>
C9H20N2OS2

> <MOLECULAR_WEIGHT>
236.398

> <EXACT_MASS>
236.101704652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.343592686737907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.5218907955705253

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.707598933054825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.067355912907367

> <JCHEM_PKA_STRONGEST_BASIC>
8.322646061302107

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
65.5035

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006239
     RDKit          3D
S-aminomethyldihydrolipoamide
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.8882    0.4752   -1.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.6542   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.0389    0.6458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.0266    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2188   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.8600    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.0107    1.1037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.6352    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.0089    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1150    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.4164    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    1.5264   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.9943   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    2.0475   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.6537   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.3140   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.1302   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.3836   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.8656   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.4625    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.8553   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.3196   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3596    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.0146    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.3352   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.4218    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.5977    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.8116    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.0237   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.0706    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7497    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.5071    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    2.9539    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.3669   -0.5301 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  1  0
 12 14  2  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
 13 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.573  -5.335   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.906  -7.645   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      18.576  -6.105   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.243  -6.105   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0      14.575  -3.795   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0006239
HETATM    1  N1  UNL     1       4.888   0.475  -1.738  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.405  -0.654  -0.955  1.00  0.00           C  
HETATM    3  S1  UNL     1       3.842  -0.039   0.646  1.00  0.00           S  
HETATM    4  C2  UNL     1       2.385   1.027   0.467  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.186   0.219  -0.031  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.861  -0.860   0.920  1.00  0.00           C  
HETATM    7  S2  UNL     1       2.287  -2.011   1.104  1.00  0.00           S  
HETATM    8  C5  UNL     1      -0.378  -1.635   0.780  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.702  -1.009   0.913  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.096   0.115   0.020  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.578   0.416   0.390  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.052   1.526  -0.456  1.00  0.00           C  
HETATM   13  N2  UNL     1      -5.373   1.994  -0.308  1.00  0.00           N  
HETATM   14  O1  UNL     1      -3.287   2.048  -1.298  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.900   0.654  -1.530  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.303   1.314  -1.614  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.581  -1.130  -1.510  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.218  -1.384  -0.758  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.550   1.866  -0.222  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.188   1.462   1.471  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.423   0.855  -0.427  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.608  -0.320  -0.962  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.799  -0.360   1.952  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.231  -3.015   0.114  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.338  -2.335  -0.121  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.336  -2.422   1.625  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.858  -0.598   1.975  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.528  -1.812   0.906  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.011  -0.024  -1.041  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.555   1.071   0.335  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.631   0.750   1.441  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.146  -0.507   0.280  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.610   2.954   0.019  1.00  0.00           H  
HETATM   34  H20 UNL     1      -6.176   1.367  -0.530  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   14   14
CONECT   13   33   34
END

HMDB0006239
     RDKit          3D
S-aminomethyldihydrolipoamide
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.8882    0.4752   -1.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.6542   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.0389    0.6458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.0266    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2188   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.8600    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.0107    1.1037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.6352    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.0089    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1150    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.4164    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    1.5264   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    1.9943   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    2.0475   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.6537   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.3140   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.1302   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.3836   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.8656   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.4625    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.8553   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.3196   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3596    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.0146    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.3352   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.4218    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.5977    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.8116    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.0237   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.0706    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7497    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.5071    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    2.9539    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.3669   -0.5301 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  1  0
 12 14  2  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
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamide	HMDB

Chemical Formula

C₉H₂₀N₂OS₂

Average Molecular Weight

236.398

Monoisotopic Molecular Weight

236.101704652

IUPAC Name

8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide

Traditional Name

8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide

CAS Registry Number

Not Available

SMILES

NCSCCC(S)CCCCC(N)=O

InChI Identifier

InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)

InChI Key

KALYVIJGKPJBQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Alkylthiol
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

S-substituted dihydrolipoamide (CHEBI:50622 )

Ontology

Not Available

Not Available

Not Available

Not Available

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	0.062 g/L	ALOGPS
logP	1.57	ALOGPS
logP	0.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	65.5 m³·mol⁻¹	ChemAxon
Polarizability	27.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	154.271	31661259
DarkChem	[M-H]-	150.87	31661259
DeepCCS	[M+H]+	155.119	30932474
DeepCCS	[M-H]-	151.408	30932474
DeepCCS	[M-2H]-	189.008	30932474
DeepCCS	[M+Na]+	164.395	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	161.4	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.	2.68 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9296 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	183.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1189.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.7 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	311.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	763.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	753.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	217.8 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	786.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	538.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	543.3 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	263.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-aminomethyldihydrolipoamide	NCSCCC(S)CCCCC(N)=O	3212.7	Standard polar	33892256
S-aminomethyldihydrolipoamide	NCSCCC(S)CCCCC(N)=O	1937.4	Standard non polar	33892256
S-aminomethyldihydrolipoamide	NCSCCC(S)CCCCC(N)=O	2307.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-aminomethyldihydrolipoamide,1TMS,isomer #1	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN	2329.7	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #1	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN	2239.9	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #1	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN	3941.6	Standard polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(N)=O	2354.3	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(N)=O	2191.3	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #2	C[Si](C)(C)NCSCCC(S)CCCCC(N)=O	3346.1	Standard polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #3	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN	2340.8	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #3	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN	2184.8	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TMS,isomer #3	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN	3206.1	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C	2430.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C	2432.9	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C	3376.6	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C	2479.1	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C	2431.8	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C	3493.5	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #3	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C	2480.7	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #3	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C	2375.6	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #3	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C	2983.2	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C	2521.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C	2407.1	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #4	C[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C	3316.7	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C	2394.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C	2344.1	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C	3168.4	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C	2526.3	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C	2588.5	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #1	C[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C	2851.3	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #2	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN	2498.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #2	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN	2557.0	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #2	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN	3174.6	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C)[Si](C)(C)C	2638.0	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C)[Si](C)(C)C	2618.3	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #3	C[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C)[Si](C)(C)C	3319.3	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2586.1	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2541.7	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C	2897.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #5	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2493.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #5	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2499.8	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TMS,isomer #5	C[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2909.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2626.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2721.2	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2689.5	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2569.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2679.6	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #2	C[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2657.5	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #3	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2641.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #3	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2653.5	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TMS,isomer #3	C[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2850.2	Standard polar	33892256
S-aminomethyldihydrolipoamide,5TMS,isomer #1	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN([Si](C)(C)C)[Si](C)(C)C	2726.7	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,5TMS,isomer #1	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN([Si](C)(C)C)[Si](C)(C)C	2795.8	Standard non polar	33892256
S-aminomethyldihydrolipoamide,5TMS,isomer #1	C[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCSCN([Si](C)(C)C)[Si](C)(C)C	2532.4	Standard polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN	2568.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN	2470.0	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN	3962.8	Standard polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(N)=O	2588.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(N)=O	2408.7	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(N)=O	3437.9	Standard polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN	2543.9	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN	2396.4	Standard non polar	33892256
S-aminomethyldihydrolipoamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN	3274.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	2925.3	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	2835.9	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C	3296.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C	2973.1	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C	2850.3	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C	3441.7	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C	2944.7	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C	2775.3	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C	3111.3	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C(C)(C)C	2956.2	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C(C)(C)C	2787.4	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(N)=O)[Si](C)(C)C(C)(C)C	3382.8	Standard polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C(C)(C)C	2848.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C(C)(C)C	2726.2	Standard non polar	33892256
S-aminomethyldihydrolipoamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC(S)CCSCN)[Si](C)(C)C(C)(C)C	3209.6	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3276.7	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3114.7	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3015.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN	3205.8	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN	3098.5	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN	3176.0	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.2	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.6	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC(CCCCC(N)=O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.9	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3263.4	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.2	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.2	Standard polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.5	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.8	Standard non polar	33892256
S-aminomethyldihydrolipoamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.3	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=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	3584.6	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=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	3378.7	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=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	3008.2	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3519.5	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3340.4	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2985.3	Standard polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.0	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.6	Standard non polar	33892256
S-aminomethyldihydrolipoamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.6	Standard polar	33892256
S-aminomethyldihydrolipoamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3811.5	Semi standard non polar	33892256
S-aminomethyldihydrolipoamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.5	Standard non polar	33892256
S-aminomethyldihydrolipoamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-aminomethyldihydrolipoamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9110000000-92169af0d596e44cc8ca	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-aminomethyldihydrolipoamide 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 - S-aminomethyldihydrolipoamide 10V, Positive-QTOF	splash10-0abi-0490000000-69eb39f027900d23a9a0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 20V, Positive-QTOF	splash10-05fu-1940000000-07abb67a5c0cae0bf470	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 40V, Positive-QTOF	splash10-08fu-9700000000-bf5b537156d1076e35af	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 10V, Negative-QTOF	splash10-0f79-4390000000-9fbdf2f0d5a84feddd9e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 20V, Negative-QTOF	splash10-024i-9620000000-ad15652187393ff044be	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 40V, Negative-QTOF	splash10-004i-9000000000-1a97e9e04a757b1a487e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 10V, Negative-QTOF	splash10-000i-0090000000-fdc72da706fa06c10360	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 20V, Negative-QTOF	splash10-0abi-3490000000-888d566e84a5aeb5cc39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 40V, Negative-QTOF	splash10-01ox-9000000000-1a3337d7aa2ca199b551	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 10V, Positive-QTOF	splash10-000i-0090000000-46a7fb3231acde17694c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 20V, Positive-QTOF	splash10-006x-0940000000-0b0447655923fbe022c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-aminomethyldihydrolipoamide 40V, Positive-QTOF	splash10-0ims-9300000000-a5791f6d2cbccdfd5256	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023853

KNApSAcK ID

Not Available

Chemspider ID

21238679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

1444052

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906333

PDB ID

Not Available

ChEBI ID

50622

Food Biomarker Ontology

Not Available

VMH ID

ALPAM

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Glycine dehydrogenase [decarboxylating], mitochondrial

General function:: Involved in lyase activity
Specific function:: The glycine cleavage system catalyzes the degradation of glycine. The P protein binds the alpha-amino group of glycine through its pyridoxal phosphate cofactor; CO(2) is released and the remaining methylamine moiety is then transferred to the lipoamide cofactor of the H protein.
Gene Name:: GLDC
Uniprot ID:: P23378
Molecular weight:: 112728.805

Showing metabocard for S-aminomethyldihydrolipoamide (HMDB0006239)

MOL for HMDB0006239 (S-aminomethyldihydrolipoamide)

3D MOL for HMDB0006239 (S-aminomethyldihydrolipoamide)

3D SDF for HMDB0006239 (S-aminomethyldihydrolipoamide)

3D-SDF for HMDB0006239 (S-aminomethyldihydrolipoamide)

PDB for HMDB0006239 (S-aminomethyldihydrolipoamide)

3D PDB for HMDB0006239 (S-aminomethyldihydrolipoamide)

SMILES for HMDB0006239 (S-aminomethyldihydrolipoamide)

INCHI for HMDB0006239 (S-aminomethyldihydrolipoamide)

Structure for HMDB0006239 (S-aminomethyldihydrolipoamide)

3D Structure for HMDB0006239 (S-aminomethyldihydrolipoamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes