MiMeDB: Showing metabocard for S(8)-aminomethyldihydrolipoamide (MMDBc0033088)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:14 UTC

Update Date

2022-08-31 22:25:57 UTC

Metabolite ID

MMDBc0033088

Metabolite Identification

Common Name

S(8)-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>
MMDBc0033088

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₉H₂₀N₂OS₂

Average Mass

236.398

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9110000000-92169af0d596e44cc8ca	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abi-0490000000-69eb39f027900d23a9a0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-1940000000-07abb67a5c0cae0bf470	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-9700000000-bf5b537156d1076e35af	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-4390000000-9fbdf2f0d5a84feddd9e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-024i-9620000000-ad15652187393ff044be	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1a97e9e04a757b1a487e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-fdc72da706fa06c10360	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abi-3490000000-888d566e84a5aeb5cc39	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-1a3337d7aa2ca199b551	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-46a7fb3231acde17694c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0940000000-0b0447655923fbe022c4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ims-9300000000-a5791f6d2cbccdfd5256	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192415	Glycine dehydrogenase [decarboxylating], mitochondrial	Enzyme	P23378	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001272	Glycine	S(8)-aminomethyldihydrolipoamide	aminomethyltransferase		VMH	15355973
MMDBr0001273	S(8)-aminomethyldihydrolipoamide	Dihydrolipoamide	aminomethyltransferase		VMH	15355973

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006239

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

References

Synthesis Reference

Not Available

General References

Lee HH, Kim DJ, Ahn HJ, Ha JY, Suh SW: Crystal structure of T-protein of the glycine cleavage system. Cofactor binding, insights into H-protein recognition, and molecular basis for understanding nonketotic hyperglycinemia. J Biol Chem. 2004 Nov 26;279(48):50514-23. doi: 10.1074/jbc.M409672200. Epub 2004 Sep 7. [PubMed:15355973 ]

Showing metabocard for S(8)-aminomethyldihydrolipoamide (MMDBc0033088)

MOL for #<Metabolite:0x00007fecd20fe9b8>

3D MOL for #<Metabolite:0x00007fecd20fe9b8>

3D SDF for #<Metabolite:0x00007fecd20fe9b8>

3D-SDF for #<Metabolite:0x00007fecd20fe9b8>

PDB for #<Metabolite:0x00007fecd20fe9b8>

3D PDB for #<Metabolite:0x00007fecd20fe9b8>

SMILES for #<Metabolite:0x00007fecd20fe9b8>

INCHI for #<Metabolite:0x00007fecd20fe9b8>

Structure for #<Metabolite:0x00007fecd20fe9b8>

3D Structure for #<Metabolite:0x00007fecd20fe9b8>