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Showing metabocard for Decylamine (HMDB0250927)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:05:03 UTC
Update Date2021-09-26 23:02:39 UTC
HMDB IDHMDB0250927
Secondary Accession NumbersNone
Metabolite Identification
Common NameDecylamine
Descriptiondecan-1-amine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review very few articles have been published on decan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Decylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Decylamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250927 (Decylamine)


  Mrv1572004221603122D          

 11 10  0  0  0  0            999 V2000
    4.2355    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   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 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250927 (Decylamine)

HMDB0250927
     RDKit          3D
Decylamine
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.3550   -0.2973   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.1351    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.7656    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.2959   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.0660   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0436    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -0.0769    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.4681    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    0.5822    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.2357   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    1.2387   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2438   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.5105   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -1.2823   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.1098    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.2997    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    1.8129   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.8510    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    1.0406   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.1793   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.8108   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -1.4315   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -2.0815    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.7964    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.9656    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.0488    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.4962   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.4430    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.5055    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.5840    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -0.7774   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.3216   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    1.2649   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    2.1549   -0.2675 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  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

3D SDF for HMDB0250927 (Decylamine)


  Mrv1572004221603122D          

 11 10  0  0  0  0            999 V2000
    4.2355    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   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 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250927

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3

> <INCHI_KEY>
MHZGKXUYDGKKIU-UHFFFAOYSA-N

> <FORMULA>
C10H23N

> <MOLECULAR_WEIGHT>
157.301

> <EXACT_MASS>
157.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.08642580518726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-1-amine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.365852139333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374561691

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
51.3984

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-decylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250927 (Decylamine)

HMDB0250927
     RDKit          3D
Decylamine
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.3550   -0.2973   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.1351    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.7656    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.2959   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.0660   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0436    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -0.0769    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.4681    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    0.5822    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.2357   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    1.2387   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2438   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.5105   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -1.2823   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.1098    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.2997    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    1.8129   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.8510    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    1.0406   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.1793   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.8108   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -1.4315   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -2.0815    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.7964    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.9656    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.0488    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.4962   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.4430    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.5055    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.5840    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -0.7774   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.3216   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    1.2649   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    2.1549   -0.2675 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  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

PDB for HMDB0250927 (Decylamine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      21.243   6.105   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0250927 (Decylamine)

COMPND    HMDB0250927
HETATM    1  C1  UNL     1       4.355  -0.297  -1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.661  -0.135   0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.464   0.766   0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.395   0.296  -0.813  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.918  -1.066  -0.414  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.358  -1.044   0.973  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.770  -0.077   1.081  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.875  -0.468   0.126  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.968   0.582   0.351  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.104   0.236  -0.586  1.00  0.00           C  
HETATM   11  N1  UNL     1      -5.141   1.239  -0.367  1.00  0.00           N  
HETATM   12  H1  UNL     1       5.449  -0.244  -0.965  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.086   0.510  -1.834  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.143  -1.282  -1.606  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.358  -1.110   0.584  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.345   0.300   0.966  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.791   1.813  -0.111  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.054   0.851   1.163  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.568   1.041  -0.831  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.825   0.179  -1.853  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.759  -1.811  -0.420  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.141  -1.432  -1.148  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.021  -2.082   1.274  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.145  -0.796   1.738  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.492   0.966   0.856  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.157  -0.049   2.135  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.571  -0.496  -0.922  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.334  -1.443   0.416  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.263   0.506   1.411  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.546   1.584   0.162  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.447  -0.777  -0.372  1.00  0.00           H  
HETATM   32  H21 UNL     1      -3.791   0.322  -1.645  1.00  0.00           H  
HETATM   33  H22 UNL     1      -5.705   1.265  -1.247  1.00  0.00           H  
HETATM   34  H23 UNL     1      -4.675   2.155  -0.267  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33   34
END
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SMILES for HMDB0250927 (Decylamine)

CCCCCCCCCCN
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INCHI for HMDB0250927 (Decylamine)

InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3
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Synonyms
ValueSource
DecylamineMeSH
Decylammonium chlorideMeSH
Chemical FormulaC10H23N
Average Molecular Weight157.301
Monoisotopic Molecular Weight157.183049745
IUPAC Namedecan-1-amine
Traditional NameN-decylamine
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCN
InChI Identifier
InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3
InChI KeyMHZGKXUYDGKKIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.22ALOGPS
logP3.37ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.4 m³·mol⁻¹ChemAxon
Polarizability22.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.28530932474
DeepCCS[M-H]-141.34930932474
DeepCCS[M-2H]-178.08730932474
DeepCCS[M+Na]+153.43430932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DecylamineCCCCCCCCCCN1509.6Standard polar33892256
DecylamineCCCCCCCCCCN1242.9Standard non polar33892256
DecylamineCCCCCCCCCCN1255.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Decylamine,1TMS,isomer #1CCCCCCCCCCN[Si](C)(C)C1446.8Semi standard non polar33892256
Decylamine,1TMS,isomer #1CCCCCCCCCCN[Si](C)(C)C1458.8Standard non polar33892256
Decylamine,1TMS,isomer #1CCCCCCCCCCN[Si](C)(C)C1544.5Standard polar33892256
Decylamine,2TMS,isomer #1CCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1699.9Semi standard non polar33892256
Decylamine,2TMS,isomer #1CCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1704.0Standard non polar33892256
Decylamine,2TMS,isomer #1CCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1577.1Standard polar33892256
Decylamine,1TBDMS,isomer #1CCCCCCCCCCN[Si](C)(C)C(C)(C)C1681.1Semi standard non polar33892256
Decylamine,1TBDMS,isomer #1CCCCCCCCCCN[Si](C)(C)C(C)(C)C1645.6Standard non polar33892256
Decylamine,1TBDMS,isomer #1CCCCCCCCCCN[Si](C)(C)C(C)(C)C1689.5Standard polar33892256
Decylamine,2TBDMS,isomer #1CCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2119.2Semi standard non polar33892256
Decylamine,2TBDMS,isomer #1CCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2045.5Standard non polar33892256
Decylamine,2TBDMS,isomer #1CCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1835.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Decylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-c987b6290e1007cd3b722021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 55V, Positive-QTOFsplash10-0079-9000000000-c1b3ea50fa005530946f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 65V, Positive-QTOFsplash10-0079-9000000000-400050329a6881494fe92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 30V, Positive-QTOFsplash10-0a4i-0900000000-df66b48627f9187f78c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 105V, Positive-QTOFsplash10-00di-9000000000-e4ed17c687ada8bb982f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 90V, Positive-QTOFsplash10-00di-9000000000-9f02d11a3eae2db4b9172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 75V, Positive-QTOFsplash10-00di-9100000000-48c6afb1b557ea4582c52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 45V, Positive-QTOFsplash10-0a4i-1900000000-427c4c70776a7eb7ec6a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 45V, Positive-QTOFsplash10-0079-9000000000-a93555937bdd4bbdc3c92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 35V, Positive-QTOFsplash10-0a4r-8900000000-d385441881682d0ec17b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 60V, Positive-QTOFsplash10-0ab9-9800000000-7da671be6c8a100a37712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decylamine 25V, Positive-QTOFsplash10-0a4i-1900000000-92dbda5961e7dc2a517e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 10V, Positive-QTOFsplash10-0a4l-0900000000-d4b496e26f7efa0d709a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 20V, Positive-QTOFsplash10-052f-5900000000-98b1d9eecb25bf55d6522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 40V, Positive-QTOFsplash10-052f-9100000000-d7424671eb48fbd78a852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 10V, Negative-QTOFsplash10-0a4i-0900000000-f8e932fdc2bea3ba68f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 20V, Negative-QTOFsplash10-0a4i-1900000000-ba7b789b4804e793ffcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 40V, Negative-QTOFsplash10-052u-9600000000-8f2a8fbbb87d6aba2e782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 10V, Negative-QTOFsplash10-0a4i-0900000000-4c695a94c0a9c6e035772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 20V, Negative-QTOFsplash10-0a4i-0900000000-4c695a94c0a9c6e035772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 40V, Negative-QTOFsplash10-0abc-9400000000-c8fc58da62176b0169a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 10V, Positive-QTOFsplash10-0a4i-9500000000-edd9d482c8b595d06d242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 20V, Positive-QTOFsplash10-0abc-9000000000-887cd101ce2bdce36c7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decylamine 40V, Positive-QTOFsplash10-052f-9000000000-a1c4622b69610488b4872021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8576
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8916
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]