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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:03:24 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059773

Secondary Accession Numbers

HMDB59773

Metabolite Identification

Common Name

S-3-oxodecanoyl cysteamine

Description

S-3-oxodecanoyl cysteamine belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. S-3-oxodecanoyl cysteamine is a very strong basic compound (based on its pKa).

Structure

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

HMDB0059773
     RDKit          3D
S-3-oxodecanoyl cysteamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.6994   -0.0462    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    0.2308   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.1612   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.1318   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.2604   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.5069    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.1328    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.4043   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.9473   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.0019   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1169    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.2289    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.8709    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.8736    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -1.1700    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -0.3666   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.8372    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7171   -0.1690    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.9565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.3282   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001   -0.3144   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    0.4567    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.2307    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.2392   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.3849   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.1331   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.3608   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.1298    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.5750    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.6358    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.9608    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.4291   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.8837    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.1290   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.5569    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.2385    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -0.9635    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.3020    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    0.2212   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv0541 02261312032D          

 16 15  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059773

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)CC(=O)SCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-11(14)10-12(15)16-9-8-13/h2-10,13H2,1H3

> <INCHI_KEY>
LGPPHMDEKCAPLE-UHFFFAOYSA-N

> <FORMULA>
C12H23NO2S

> <MOLECULAR_WEIGHT>
245.382

> <EXACT_MASS>
245.144949675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.689297618578365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-aminoethyl)sulfanyl]decane-1,3-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.7678784532479432

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.91492676814398

> <JCHEM_PKA_STRONGEST_BASIC>
8.592106435419074

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
69.38860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-aminoethyl)sulfanyl]decane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059773
     RDKit          3D
S-3-oxodecanoyl cysteamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.6994   -0.0462    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    0.2308   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.1612   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.1318   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.2604   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.5069    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.1328    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.4043   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.9473   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.0019   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1169    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.2289    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.8709    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.8736    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -1.1700    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -0.3666   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.8372    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7171   -0.1690    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.9565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.3282   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001   -0.3144   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    0.4567    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.2307    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.2392   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.3849   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.1331   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.3608   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.1298    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.5750    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.6358    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.9608    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.4291   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.8837    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.1290   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.5569    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.2385    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -0.9635    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.3020    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    0.2212   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.218   8.978   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      22.219   6.668   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      26.221   7.438   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0059773
HETATM    1  C1  UNL     1      -6.699  -0.046   0.549  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.709   0.231  -0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.301  -0.161  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.360   0.132  -1.269  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.953  -0.260  -0.913  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.485   0.507   0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.081   0.133   0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.934   0.404  -0.387  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.683   0.947  -1.441  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.338  -0.002  -0.117  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.177   1.117   0.345  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.716   2.229   0.474  1.00  0.00           O  
HETATM   13  S1  UNL     1       4.894   0.871   0.727  1.00  0.00           S  
HETATM   14  C11 UNL     1       5.296  -0.874   0.445  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.744  -1.170   0.747  1.00  0.00           C  
HETATM   16  N1  UNL     1       7.606  -0.367  -0.105  1.00  0.00           N  
HETATM   17  H1  UNL     1      -6.658   0.837   1.228  1.00  0.00           H  
HETATM   18  H2  UNL     1      -7.717  -0.169   0.109  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.381  -0.956   1.084  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.705   1.328  -0.770  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.000  -0.314  -1.486  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.998   0.457   0.753  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.267  -1.231   0.134  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.340   1.239  -1.490  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.656  -0.385  -2.207  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.290  -0.133  -1.807  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.981  -1.361  -0.713  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.109   0.130   1.159  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.677   1.575   0.238  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.255   0.636   1.577  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.027  -0.961   0.864  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.714  -0.429  -1.093  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.386  -0.884   0.583  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.042  -1.129  -0.617  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.663  -1.557   1.060  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.911  -2.238   0.507  1.00  0.00           H  
HETATM   37  H21 UNL     1       6.905  -0.964   1.825  1.00  0.00           H  
HETATM   38  H22 UNL     1       8.113   0.302   0.534  1.00  0.00           H  
HETATM   39  H23 UNL     1       7.018   0.221  -0.741  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   10
CONECT   10   11   32   33
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   38   39
END

HMDB0059773
     RDKit          3D
S-3-oxodecanoyl cysteamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.6994   -0.0462    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    0.2308   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.1612   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.1318   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.2604   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.5069    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.1328    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.4043   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.9473   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.0019   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1169    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.2289    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.8709    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.8736    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -1.1700    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -0.3666   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.8372    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7171   -0.1690    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.9565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.3282   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001   -0.3144   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    0.4567    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.2307    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.2392   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.3849   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.1331   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.3608   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.1298    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.5750    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.6358    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.9608    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.4291   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.8837    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.1290   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.5569    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.2385    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -0.9635    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.3020    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    0.2212   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[(2-Aminoethyl)sulphanyl]decane-1,3-dione	Generator

Chemical Formula

C₁₂H₂₃NO₂S

Average Molecular Weight

245.382

Monoisotopic Molecular Weight

245.144949675

IUPAC Name

1-[(2-aminoethyl)sulfanyl]decane-1,3-dione

Traditional Name

1-[(2-aminoethyl)sulfanyl]decane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CC(=O)SCCN

InChI Identifier

InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-11(14)10-12(15)16-9-8-13/h2-10,13H2,1H3

InChI Key

LGPPHMDEKCAPLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Fatty acyl thioesters

Alternative Parents

Substituents

Fatty acyl thioester
1,3-dicarbonyl compound
Amino acid or derivatives
Ketone
Thiocarboxylic acid ester
Carbothioic s-ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

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	0.098 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.77	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	69.39 m³·mol⁻¹	ChemAxon
Polarizability	28.69 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]+	161.156	31661259
DarkChem	[M-H]-	158.539	31661259
DeepCCS	[M+H]+	157.805	30932474
DeepCCS	[M-H]-	154.867	30932474
DeepCCS	[M-2H]-	191.404	30932474
DeepCCS	[M+Na]+	167.069	30932474
AllCCS	[M+H]+	159.1	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	162.1	32859911
AllCCS	[M+Na]+	162.9	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	166.3	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.	6.12 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9923 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1566.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.2 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	411.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	473.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	966.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	350.6 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	1089.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	338.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.5 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	29.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-3-oxodecanoyl cysteamine	CCCCCCCC(=O)CC(=O)SCCN	2938.0	Standard polar	33892256
S-3-oxodecanoyl cysteamine	CCCCCCCC(=O)CC(=O)SCCN	1978.6	Standard non polar	33892256
S-3-oxodecanoyl cysteamine	CCCCCCCC(=O)CC(=O)SCCN	1954.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-3-oxodecanoyl cysteamine,1TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C	2131.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C	2057.3	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C	3036.7	Standard polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C	2105.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C	2070.7	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C	3097.0	Standard polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C	2085.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C	2090.9	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C	2791.8	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2290.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2269.1	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2545.4	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2247.0	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2275.6	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C)O[Si](C)(C)C	2576.8	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C	2257.4	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C	2293.6	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C	2549.8	Standard polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2428.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2388.8	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2426.3	Standard polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2395.0	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2430.0	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2422.8	Standard polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	2364.6	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	2262.3	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	3040.5	Standard polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	2345.7	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	2267.4	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN)O[Si](C)(C)C(C)(C)C	3095.8	Standard polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C(C)(C)C	2311.0	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C(C)(C)C	2322.6	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,1TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN[Si](C)(C)C(C)(C)C	2790.1	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2736.4	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2618.0	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2696.6	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2692.4	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2650.9	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2717.1	Standard polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2644.5	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,2TBDMS,isomer #3	CCCCCCCC(=O)CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2685.3	Standard polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3114.9	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2869.3	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #1	CCCCCCCC(=CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2705.5	Standard polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3075.8	Semi standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2915.4	Standard non polar	33892256
S-3-oxodecanoyl cysteamine,3TBDMS,isomer #2	CCCCCCC=C(CC(=O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2702.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-3-oxodecanoyl cysteamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9600000000-0cf55660e56d8f15bda7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-3-oxodecanoyl cysteamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-3-oxodecanoyl cysteamine 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-3-oxodecanoyl cysteamine 10V, Positive-QTOF	splash10-004m-9060000000-98045f20bacd7271e5a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 20V, Positive-QTOF	splash10-004m-9220000000-6a4fb12b2aaed73b74a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 40V, Positive-QTOF	splash10-0006-9000000000-01f5cb84f691b8fc7703	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 10V, Negative-QTOF	splash10-00mo-7790000000-0cdbfc4085c786b8fbec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 20V, Negative-QTOF	splash10-0fvl-8910000000-fd2afe91e0c0f676a8ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 40V, Negative-QTOF	splash10-002f-9200000000-e0fa4ee71e1907872851	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 10V, Positive-QTOF	splash10-002b-1390000000-143119e5b3d727c7a9e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 20V, Positive-QTOF	splash10-004i-9820000000-87a5ea9ff25738cd7415	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 40V, Positive-QTOF	splash10-002f-9000000000-22f7eac818458d7508f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 10V, Negative-QTOF	splash10-0006-0090000000-e24d5f23e4d5c4a46d15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 20V, Negative-QTOF	splash10-0fk9-9230000000-828b046619adea99a0dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-3-oxodecanoyl cysteamine 40V, Negative-QTOF	splash10-00b9-9100000000-0977daed3f8b500ddd7f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Diabetes mellitus type 1	22279428	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Diabetes mellitus type 1	22279428	details

Associated Disorders and Diseases

Disease References

Diabetes mellitus type 1
van der Kloet FM, Tempels FW, Ismail N, van der Heijden R, Kasper PT, Rojas-Cherto M, van Doorn R, Spijksma G, Koek M, van der Greef J, Makinen VP, Forsblom C, Holthofer H, Groop PH, Reijmers TH, Hankemeier T: Discovery of early-stage biomarkers for diabetic kidney disease using ms-based metabolomics (FinnDiane study). Metabolomics. 2012 Feb;8(1):109-119. Epub 2011 Feb 24. [PubMed:22279428 ]

Associated OMIM IDs

222100 (Diabetes mellitus type 1)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202115

PDB ID

Not Available

ChEBI ID

89859

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 S-3-oxodecanoyl cysteamine (HMDB0059773)

MOL for HMDB0059773 (S-3-oxodecanoyl cysteamine)

3D MOL for HMDB0059773 (S-3-oxodecanoyl cysteamine)

3D SDF for HMDB0059773 (S-3-oxodecanoyl cysteamine)

3D-SDF for HMDB0059773 (S-3-oxodecanoyl cysteamine)

PDB for HMDB0059773 (S-3-oxodecanoyl cysteamine)

3D PDB for HMDB0059773 (S-3-oxodecanoyl cysteamine)

SMILES for HMDB0059773 (S-3-oxodecanoyl cysteamine)

INCHI for HMDB0059773 (S-3-oxodecanoyl cysteamine)

Structure for HMDB0059773 (S-3-oxodecanoyl cysteamine)

3D Structure for HMDB0059773 (S-3-oxodecanoyl cysteamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra