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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:37:43 UTC

Update Date

2021-09-26 22:57:25 UTC

HMDB ID

HMDB0247625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9,9-Dimethyl-1-(sulfinylamino)decane

Description

9,9-Dimethyl-1-(sulfinylamino)decane belongs to the class of organic compounds known as organonitrogen compounds. These are organic compounds containing a nitrogen atom. Based on a literature review very few articles have been published on 9,9-Dimethyl-1-(sulfinylamino)decane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9,9-dimethyl-1-(sulfinylamino)decane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9,9-Dimethyl-1-(sulfinylamino)decane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247625
     RDKit          3D
9,9-Dimethyl-1-(sulfinylamino)decane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.6722    0.1564    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.4735   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.7439   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.4168   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.9754    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.0015    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    1.1436   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    2.0309    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.3480    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.7844   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.1249   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -1.0149    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.5209    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -1.6329   -0.5073 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.2881   -2.3532   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.2583    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.1763    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4379    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -2.3363   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.4422   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3053    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.4702   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.0711   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.3996   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.5283   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.7473    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.3530    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.5850    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.7915   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.7520   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.9528   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    2.4079    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5343    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    2.1111    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.1149   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.6452   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.2350   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8997   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.8462    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.7666    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
M  END

  Mrv1652309112102382D          

 15 14  0  0  0  0            999 V2000
   -1.0974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   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
  2  4  1  0  0  0  0
  2  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  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
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)CCCCCCCCN=S=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NOS/c1-12(2,3)10-8-6-4-5-7-9-11-13-15-14/h4-11H2,1-3H3

> <INCHI_KEY>
XCLBLPLSYOQBEP-UHFFFAOYSA-N

> <FORMULA>
C12H25NOS

> <MOLECULAR_WEIGHT>
231.4

> <EXACT_MASS>
231.165685603

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.939991424984974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9,9-dimethyldecyl)(sulfinylidene)amine

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.131881613666668

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9242523403527735

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
66.0987

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9,9-dimethyldecyl)(sulfinylidene)amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247625
     RDKit          3D
9,9-Dimethyl-1-(sulfinylamino)decane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.6722    0.1564    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.4735   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.7439   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.4168   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.9754    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.0015    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    1.1436   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    2.0309    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.3480    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.7844   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.1249   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -1.0149    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.5209    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -1.6329   -0.5073 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.2881   -2.3532   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.2583    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.1763    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4379    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -2.3363   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.4422   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3053    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.4702   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.0711   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.3996   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.5283   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.7473    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.3530    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.5850    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.7915   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.7520   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.9528   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    2.4079    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5343    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    2.1111    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.1149   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.6452   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.2350   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8997   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.8462    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.7666    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.048  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.485  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.055  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0      12.622  -2.667   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      13.956  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0247625
HETATM    1  C1  UNL     1      -3.672   0.156   1.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.062  -0.473  -0.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.904  -1.744  -0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.245   0.417  -1.228  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.688  -0.975   0.202  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.667   0.001   0.652  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.378   1.144  -0.254  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.672   2.031   0.328  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.994   1.348   0.580  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.583   0.784  -0.695  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.895   0.125  -0.411  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.816  -1.015   0.560  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.174  -1.521   0.699  1.00  0.00           N  
HETATM   14  S1  UNL     1       5.903  -1.633  -0.507  1.00  0.00           S  
HETATM   15  O1  UNL     1       5.288  -2.353  -1.479  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.770   0.258   1.059  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.279   1.176   1.371  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.440  -0.438   2.096  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.267  -2.336  -1.044  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.812  -1.442  -0.852  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.040  -2.305   0.593  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.548   1.470  -0.956  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.132   0.071  -1.846  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.391   0.400  -1.950  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.327  -1.528  -0.693  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.771  -1.747   1.026  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.852   0.353   1.689  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.299  -0.585   0.741  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.280   1.792  -0.391  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.041   0.752  -1.243  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.847   2.953  -0.292  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.329   2.408   1.332  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.851   0.534   1.322  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.717   2.111   1.006  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.874   0.115  -1.195  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.799   1.645  -1.379  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.305  -0.235  -1.375  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.600   0.900  -0.027  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.238  -1.846   0.077  1.00  0.00           H  
HETATM   40  H25 UNL     1       3.381  -0.767   1.530  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    5
CONECT    3   19   20   21
CONECT    4   22   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14
CONECT   14   15   15
END

HMDB0247625
     RDKit          3D
9,9-Dimethyl-1-(sulfinylamino)decane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.6722    0.1564    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.4735   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.7439   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.4168   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.9754    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.0015    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    1.1436   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    2.0309    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.3480    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.7844   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.1249   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -1.0149    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.5209    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -1.6329   -0.5073 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.2881   -2.3532   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.2583    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.1763    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4379    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -2.3363   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.4422   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3053    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.4702   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.0711   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.3996   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.5283   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.7473    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.3530    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.5850    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.7915   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.7520   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.9528   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    2.4079    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5343    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    2.1111    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.1149   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.6452   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.2350   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8997   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.8462    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.7666    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,9-Dimethyl-1-(sulphinylamino)decane	Generator

Chemical Formula

C₁₂H₂₅NOS

Average Molecular Weight

231.4

Monoisotopic Molecular Weight

231.165685603

IUPAC Name

(9,9-dimethyldecyl)(sulfinylidene)amine

Traditional Name

(9,9-dimethyldecyl)(sulfinylidene)amine

CAS Registry Number

Not Available

SMILES

CC(C)(C)CCCCCCCCN=S=O

InChI Identifier

InChI=1S/C12H25NOS/c1-12(2,3)10-8-6-4-5-7-9-11-13-15-14/h4-11H2,1-3H3

InChI Key

XCLBLPLSYOQBEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organonitrogen compounds. These are organic compounds containing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Not Available

Direct Parent

Organonitrogen compounds

Alternative Parents

Substituents

Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	4.28	ALOGPS
logP	5.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	66.1 m³·mol⁻¹	ChemAxon
Polarizability	28.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.506	30932474
DeepCCS	[M-H]-	155.34	30932474
DeepCCS	[M-2H]-	192.003	30932474
DeepCCS	[M+Na]+	167.665	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9,9-Dimethyl-1-(sulfinylamino)decane	CC(C)(C)CCCCCCCCN=S=O	1889.7	Standard polar	33892256
9,9-Dimethyl-1-(sulfinylamino)decane	CC(C)(C)CCCCCCCCN=S=O	1750.6	Standard non polar	33892256
9,9-Dimethyl-1-(sulfinylamino)decane	CC(C)(C)CCCCCCCCN=S=O	1744.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9400000000-a269c4ba36edbbdff258	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 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 - 9,9-Dimethyl-1-(sulfinylamino)decane 10V, Positive-QTOF	splash10-001i-3940000000-e2f401431387c36ec02f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 20V, Positive-QTOF	splash10-0a4i-9400000000-4f11e214ddc73f44585b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 40V, Positive-QTOF	splash10-0a4i-9200000000-b35b33fd76e01bdaf2bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 10V, Negative-QTOF	splash10-001i-0090000000-2f5d000d072659921f8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 20V, Negative-QTOF	splash10-001i-0190000000-1bfb80aaf803637e22cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,9-Dimethyl-1-(sulfinylamino)decane 40V, Negative-QTOF	splash10-004i-9000000000-21e70d9550111b86417e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

101830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

113645

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9,9-Dimethyl-1-(sulfinylamino)decane (HMDB0247625)

MOL for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

3D MOL for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

3D SDF for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

3D-SDF for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

PDB for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

3D PDB for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

SMILES for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

INCHI for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

Structure for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

3D Structure for HMDB0247625 (9,9-Dimethyl-1-(sulfinylamino)decane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra